Butanoic acid, 3-((5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl)amino)-, methyl ester
Basic information
- CAS
116929-00-1- Standard SMILES
COC(=O)CC(C)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]- InChIKey
VPYHVPLEULIXME-UHFFFAOYSA-N- Molecular formula
- C18H16ClF3N2O5
- Average molar mass
- 432.8 g/mol
- Monoisotopic mass
- 432.0699838
Names & identifiers
- Preferred name
- Butanoic acid, 3-((5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl)amino)-, methyl ester
- IUPAC
- methyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]butanoate
Names & synonyms
116929-00-1NR1H3Z0G4I3-((5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl)amino)butanoic acid methyl esterButanoic acid, 3-((5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl)amino)-, methyl esterButanoic acid, 3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]amino]-, methyl esterUNII-NR1H3Z0G4ISCHEMBL10453495DTXSID80922211VPYHVPLEULIXME-UHFFFAOYSA-NQ27896878Methyl 3-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino}butanoate
Database identifiers
- CAS
116929-00-1- PubChem CID
- 189448
- DTXSID
DTXSID80922211- UNII
- NR1H3Z0G4I
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 575
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Compound notes
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