4-fluorophenyl 3-(trifluoromethyl)benzoate

• ChemBase ID: 95297
• Molecular Formular: C14H8F4O2
• Molecular Mass: 284.2057328
• Monoisotopic Mass: 284.04604238
• SMILES: O(c1ccc(cc1)F)C(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)OC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F4O2/c15-11-4-6-12(7-5-11)20-13(19)9-2-1-3-10(8-9)14(16,17)18/h1-8H
• InChIKey: FDOAXLUDEAKGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorophenyl 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: 4-fluorophenyl 3-(trifluoromethyl)benzoate
• Synonyms: 4-fluorophenyl 3-(trifluoromethyl)benzoate

Database IDs

• MDL Number: MFCD00275712
• PubChem SID: 162081947
• PubChem CID: 2779530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6552315
• LogD (pH = 7.4): 4.6552315
• Log P: 4.6552315
• Molar Refractivity: 64.051 cm^3
• Polarizability: 23.389732 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true