3-amino-3-(3-bromo-4-fluorophenyl)propanoic acid

• ChemBase ID: 123207
• Molecular Formular: C9H9BrFNO2
• Molecular Mass: 262.0756632
• Monoisotopic Mass: 260.98006875
• SMILES: C(C(=O)O)C(c1cc(c(cc1)F)Br)N
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)Br)F)N
• InChI: InChI=1S/C9H9BrFNO2/c10-6-3-5(1-2-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: HTXYECRYAFLCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217560
• PubChem CID: 24691892

CALCULATED PROPERTIES

• Acid pKa: 2.5656977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47778597
• LogD (pH = 7.4): -0.4794009
• Log P: -0.47755542
• Molar Refractivity: 52.8248 cm^3
• Polarizability: 20.600578 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true