2-(4-fluorophenyl)-2-phenylacetic acid

• ChemBase ID: 30655
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: C(=O)(C(c1ccc(cc1)F)c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)c1ccc(cc1)F
• InChI: InChI=1S/C14H11FO2/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
• InChIKey: PKCHPRKLZKXQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-phenylacetic acid
• IUPAC Traditional name: (4-fluorophenyl)(phenyl)acetic acid
• Synonyms: (4-Fluoro-phenyl)-phenyl-acetic acid

Database IDs

• MDL Number: MFCD01631958
• PubChem SID: 160993962
• PubChem CID: 3687814

CALCULATED PROPERTIES

• Acid pKa: 4.058032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9766345
• LogD (pH = 7.4): 0.3056421
• Log P: 3.4304862
• Molar Refractivity: 62.2515 cm^3
• Polarizability: 23.767153 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false