2-(benzylamino)-2-(4-fluorophenyl)acetic acid

• ChemBase ID: 94633
• Molecular Formular: C15H14FNO2
• Molecular Mass: 259.2755632
• Monoisotopic Mass: 259.10085691
• SMILES: Fc1ccc(cc1)C(NCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)NCc1ccccc1
• InChI: InChI=1S/C15H14FNO2/c16-13-8-6-12(7-9-13)14(15(18)19)17-10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)
• InChIKey: KGMFSTPSQOLFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: (benzylamino)(4-fluorophenyl)acetic acid
• Synonyms: (Benzylamino)(4-fluorophenyl)acetic acid; N-Benzyl-4-fluorophenylglycine

Database IDs

• CAS Number: 200000-54-0
• MDL Number: MFCD09258942
• PubChem SID: 162081287
• PubChem CID: 10999778

CALCULATED PROPERTIES

• Acid pKa: 1.6172829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61835223
• LogD (pH = 7.4): 0.6091004
• Log P: 0.61833215
• Molar Refractivity: 69.9649 cm^3
• Polarizability: 27.132444 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant