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

• ChemBase ID: 123237
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1(c(c(c(cc1)F)F)F)C(CC(=O)O)N
• Canonical SMILES: NC(c1ccc(c(c1F)F)F)CC(=O)O
• InChI: InChI=1S/C9H8F3NO2/c10-5-2-1-4(8(11)9(5)12)6(13)3-7(14)15/h1-2,6H,3,13H2,(H,14,15)
• InChIKey: VFDYOXDGOOASSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217590
• PubChem CID: 42648488

CALCULATED PROPERTIES

• Acid pKa: 2.60732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9612026
• LogD (pH = 7.4): -0.96706456
• Log P: -0.9610628
• Molar Refractivity: 45.6348 cm^3
• Polarizability: 17.256765 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true