3-(4-Fluoro-3-methoxycarbonylphenyl)-5-trifluoromethylbenzoic acid

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Basic information

CAS: 1261912-59-7
Standard SMILES: COC(=O)c1cc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)ccc1F
InChIKey: QYVKYWOUAJABCY-UHFFFAOYSA-N
Molecular formula: C16H10F4O4
Average molar mass: 342.24 g/mol
Monoisotopic mass: 342.05152144

Names & identifiers

Preferred name: 3-(4-Fluoro-3-methoxycarbonylphenyl)-5-trifluoromethylbenzoic acid
IUPAC: 3-(4-fluoro-3-methoxycarbonylphenyl)-5-(trifluoromethyl)benzoic acid

Names & synonyms

1261912-59-7MFCD183222133-(4-FLUORO-3-METHOXYCARBONYLPHENYL)-5-TRIFLUOROMETHYLBENZOIC ACIDDTXSID806915763-(4-fluoro-3-methoxycarbonyl-phenyl)-5-(trifluoromethyl)benzoic acid3-(4-fluoro-3-methoxycarbonylphenyl)-5-(trifluoromethyl)benzoic acid3-(4-Fluoro-3-methoxycarbonylphenyl)-5-trifluoromethylbenzoic acid, 95%4'-Fluoro-3'-(methoxycarbonyl)-5-(trifluoromethyl)[1,1'-biphenyl]-3-carboxylic acid

Database identifiers

CAS: 1261912-59-7
PubChem CID: 53228043
DTXSID: DTXSID80691576

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 24
Formal charge: 0
Complexity: 479

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Compound notes

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