3-amino-3-(5-chloro-2-fluorophenyl)propanoic acid

• ChemBase ID: 123238
• Molecular Formular: C9H9ClFNO2
• Molecular Mass: 217.6246632
• Monoisotopic Mass: 217.03058443
• SMILES: c1(C(CC(=O)O)N)c(ccc(c1)Cl)F
• Canonical SMILES: NC(c1cc(Cl)ccc1F)CC(=O)O
• InChI: InChI=1S/C9H9ClFNO2/c10-5-1-2-7(11)6(3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: WIEOHPMBFBMOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(5-chloro-2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(5-chloro-2-fluorophenyl)propanoic acid
• Synonyms: 3-amino-3-(5-chloro-2-fluorophenyl)propanoic acid

Database IDs

• PubChem SID: 162217591
• PubChem CID: 42648489

CALCULATED PROPERTIES

• Acid pKa: 3.0018935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6431852
• LogD (pH = 7.4): -0.6475206
• Log P: -0.64255553
• Molar Refractivity: 50.0068 cm^3
• Polarizability: 19.543364 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true