4,4,4-trifluoro-3-methylamino-but-2-enoic Acid Ethyl Ester, (2z)
fo-b41c044b4f7a445c
Identity
- Type
- Neutral molecule
- CAS
- 507448-65-9
- EC
- 801-277-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
3- (Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester
- 2-Butenoic acid, 4,4,4-trifluoro-3-(methylamino)-, ethyl ester, (2Z)-
- Ethyl (2Z)-4,4,4-trifluoro-3-(methylamino)-2-butenoate
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | NDCZMOSQVJGZCK-PLNGDYQASA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3/b5-4- |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CCOC(=O)/C=C(\NC)C(F)(F)F |
| IUPAC name chemrof:IUPAC_name | (Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester |
| Molecular formula chemrof:molecular_formula | C7H10F3NO2 |
| Molecular mass chemrof:molecular_mass | 197.156 |
| Monoisotopic mass chemrof:monoisotopic_mass | 197.066363 |
| SMILES string chemrof:smiles_string | CCOC(=O)C=C(NC)C(F)(F)F |
Known URLs
4Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=507448-65-9 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.227.912 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID401208356 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5706459 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 15f9d054-552a-4752-b939-2136fac3e1a4 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 0eb88580-caf4-435a-946d-6ed5a9098482 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 73192f4d-d30d-42ad-8790-92181af55afe | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 26631b68-987e-4b81-9b29-d079304facef | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 3a11bfe1-7a91-46d0-afc3-93f71fa57f1e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| aa614cc1-6854-4310-813c-c32c402afc45 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| c381e22b-7a97-4cb3-8f06-7f5fbc6f5a90 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| c420cdc1-ba46-4fc6-8c8d-0a0a4d97317d | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| eab6b3e8-5d8b-4b48-a7cc-b516fc6dd45d | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 20af8c09-fcc2-45cf-ac78-46116a60acf2 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 790793c4-3030-4c36-8733-ff510af7fe36 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| c5371dcb-8554-4303-9c37-2cfe2d190572 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 672c0bd2-abd4-469a-b8ea-1572ebc558e9 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-b41c044b4f7a445c",
"prefLabel": [
{
"@value": "4,4,4-trifluoro-3-methylamino-but-2-enoic Acid Ethyl Ester, (2z)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "(Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:507448-65-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=507448-65-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Butenoic acid, 4,4,4-trifluoro-3-(methylamino)-, ethyl ester, (2Z)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:507448-65-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=507448-65-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ethyl (2Z)-4,4,4-trifluoro-3-(methylamino)-2-butenoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:507448-65-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=507448-65-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C7H10F3NO2"
],
"attested_by": {
"C7H10F3NO2": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5706459"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"NDCZMOSQVJGZCK-PLNGDYQASA-N"
],
"attested_by": {
"NDCZMOSQVJGZCK-PLNGDYQASA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5706459"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCOC(=O)C=C(NC)C(F)(F)F"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
],
"prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
}
],
"attested_by": {
"CCOC(=O)/C=C(\\NC)C(F)(F)F": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3/b5-4-"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
]
}
],
"attested_by": {
"InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3/b5-4-": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"(Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester"
]
},
"attested_by": {
"(Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
197.156
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(/C(F)(F)F)\\NC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
]
}
],
"attested_by": {
"197.156": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
197.066363
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(/C(F)(F)F)\\NC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
]
}
],
"attested_by": {
"197.066363": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/isomeric_smiles_string": {
"rdfs:label": "isomeric smiles string",
"@value": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"(Z)-4,4,4-Trifluoro-3-(methylamino)-2-butenoic acid ethyl ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCOC(=O)/C=C(\\NC)C(F)(F)F"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "smiles_string"
}
]
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.227.912",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5706459;CAS:507448-65-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[507448-65-9]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=507448-65-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5706459;CAS:507448-65-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[507448-65-9]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID401208356",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5706459;CAS:507448-65-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[507448-65-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5706459",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5706459;CAS:507448-65-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[507448-65-9]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0eb88580-caf4-435a-946d-6ed5a9098482",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"507448-65-9"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=507448-65-9"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=507448-65-9"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"801-277-8"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=801-277-8"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}