2-amino-3-(3,4,5-trifluorophenyl)propanoic acid

• ChemBase ID: 8121
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(N)(Cc1cc(c(c(c1)F)F)F)C(=O)O
• Canonical SMILES: NC(C(=O)O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C9H8F3NO2/c10-5-1-4(2-6(11)8(5)12)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)
• InChIKey: SFKCVRLOYOHGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3,4,5-trifluorophenyl)propanoic acid
• Synonyms: 3,4,5-Trifluoro-DL-phenylalanine

Database IDs

• CAS Number: 261952-26-5
• MDL Number: MFCD01631414
• PubChem SID: 160971428
• PubChem CID: 2777961

CALCULATED PROPERTIES

• Acid pKa: 1.0288991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7568968
• LogD (pH = 7.4): -0.7610254
• Log P: -0.75688684
• Molar Refractivity: 45.7655 cm^3
• Polarizability: 17.258959 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false