4-{[(4-fluorophenyl)methyl]amino}benzoic acid

• ChemBase ID: 312023
• Molecular Formular: C14H12FNO2
• Molecular Mass: 245.2489832
• Monoisotopic Mass: 245.08520685
• SMILES: C(=O)(c1ccc(NCc2ccc(F)cc2)cc1)O
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12FNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
• InChIKey: GABPQBSNSDBMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-fluorophenyl)methyl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(4-fluorophenyl)methyl]amino}benzoic acid
• Synonyms: 4-[(4-fluorobenzyl)amino]benzoic acid

Database IDs

• CAS Number: 64260-96-4
• MDL Number: MFCD04150789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.12509
• LogD (pH = 7.4): 0.3493918
• Log P: 2.9707818
• Molar Refractivity: 68.337 cm^3
• Polarizability: 24.89409 Å^3
• Polar Surface Area: 49.33 Å^2