2-(benzylamino)-2-(3-fluorophenyl)acetic acid

• ChemBase ID: 94635
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: Fc1cccc(c1)C(NCc1ccccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C15H14FNO2/c16-13-8-4-7-12(9-13)14(15(18)19)17-10-11-5-2-1-3-6-11/h1-9,14,17H,10H2,(H,18,19)
• InChIKey: DOOPSHUSXZXUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: (benzylamino)(3-fluorophenyl)acetic acid
• Synonyms: (Benzylamino)(3-fluorophenyl)acetic acid; N-Benzyl-3-fluoro-DL-phenylglycine

Database IDs

• CAS Number: 271583-22-2
• MDL Number: MFCD08059544
• PubChem SID: 162081289
• PubChem CID: 44717357

CALCULATED PROPERTIES

• Acid pKa: 1.6188548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6185596
• LogD (pH = 7.4): 0.6076945
• Log P: 0.61855364
• Molar Refractivity: 69.9649 cm^3
• Polarizability: 27.132427 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant