3-(4-fluorophenyl)-2-phenylpropanoic acid

• ChemBase ID: 11652
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: C(=O)(C(Cc1ccc(F)cc1)c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H13FO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,17,18)
• InChIKey: LVJVEADPGHXUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-phenylpropanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-phenylpropanoic acid
• Synonyms: 3-(4-Fluoro-phenyl)-2-phenyl-propionic acid

Database IDs

• CAS Number: 436086-86-1
• MDL Number: MFCD03446669
• PubChem SID: 160974959
• PubChem CID: 3151587

CALCULATED PROPERTIES

• Polarizability: 25.607742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2496924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.603281
• LogD (pH = 7.4): 0.8760172
• Log P: 3.875055
• Molar Refractivity: 66.8525 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false