3-amino-3-(4-chloro-2-fluorophenyl)propanoic acid

• ChemBase ID: 123162
• Molecular Formular: C9H9ClFNO2
• Molecular Mass: 217.6246632
• Monoisotopic Mass: 217.03058443
• SMILES: c1(c(cc(cc1)Cl)F)C(CC(=O)O)N
• Canonical SMILES: OC(=O)CC(c1ccc(cc1F)Cl)N
• InChI: InChI=1S/C9H9ClFNO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: QKVKEKVKTZSGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-chloro-2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-chloro-2-fluorophenyl)propanoic acid
• Synonyms: 3-amino-3-(4-chloro-2-fluorophenyl)propanoic acid

Database IDs

• PubChem SID: 162217515
• PubChem CID: 42648480

CALCULATED PROPERTIES

• Acid pKa: 3.0021515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6431884
• LogD (pH = 7.4): -0.6467765
• Log P: -0.6425375
• Molar Refractivity: 50.0068 cm^3
• Polarizability: 19.550035 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true