3-(4-chlorophenyl)-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 122013
• Molecular Formular: C15H12ClFO2
• Molecular Mass: 278.7059832
• Monoisotopic Mass: 278.05098552
• SMILES: C(CC(=O)O)(c1ccc(cc1)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C15H12ClFO2/c16-12-5-1-10(2-6-12)14(9-15(18)19)11-3-7-13(17)8-4-11/h1-8,14H,9H2,(H,18,19)
• InChIKey: GTFOWFUSHXHRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216366
• PubChem CID: 16394754

CALCULATED PROPERTIES

• Acid pKa: 4.054761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7661495
• LogD (pH = 7.4): 1.0963093
• Log P: 4.2231326
• Molar Refractivity: 71.6314 cm^3
• Polarizability: 27.505407 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true