3-(2-fluorophenyl)-3-phenylpropanoic acid

• ChemBase ID: 37862
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: c1cccc(c1F)C(c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C15H13FO2/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-9,13H,10H2,(H,17,18)
• InChIKey: VXCPNMWDGXASRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(2-fluorophenyl)-3-phenylpropanoic acid
• Synonyms: 3-(2-Fluorophenyl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD12028377
• PubChem SID: 161001169
• PubChem CID: 25220747

CALCULATED PROPERTIES

• Acid pKa: 4.353849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4447682
• LogD (pH = 7.4): 0.6959447
• Log P: 3.6190877
• Molar Refractivity: 66.8266 cm^3
• Polarizability: 25.607294 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false