2-{[(2-fluorophenyl)methyl]amino}benzoic acid

• ChemBase ID: 312103
• Molecular Formular: C14H12FNO2
• Molecular Mass: 245.2489832
• Monoisotopic Mass: 245.08520685
• SMILES: c1(C(=O)O)c(NCc2c(F)cccc2)cccc1
• Canonical SMILES: Fc1ccccc1CNc1ccccc1C(=O)O
• InChI: InChI=1S/C14H12FNO2/c15-12-7-3-1-5-10(12)9-16-13-8-4-2-6-11(13)14(17)18/h1-8,16H,9H2,(H,17,18)
• InChIKey: ACDXVKCXKBSBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)methyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(2-fluorophenyl)methyl]amino}benzoic acid
• Synonyms: 2-[(2-fluorobenzyl)amino]benzoic acid

Database IDs

• CAS Number: 725692-80-8
• MDL Number: MFCD06149992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.686534
• LogD (pH = 7.4): 0.9135908
• Log P: 3.620782
• Molar Refractivity: 68.337 cm^3
• Polarizability: 24.895918 Å^3
• Polar Surface Area: 49.33 Å^2