4,4-difluoro-2-phenylbutanoic acid

• ChemBase ID: 286070
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: C(=O)(C(CC(F)F)c1ccccc1)O
• Canonical SMILES: FC(CC(c1ccccc1)C(=O)O)F
• InChI: InChI=1S/C10H10F2O2/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,13,14)
• InChIKey: PHHJOFMVWMGXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-2-phenylbutanoic acid
• IUPAC Traditional name: 4,4-difluoro-2-phenylbutanoic acid
• Synonyms: 4,4-difluoro-2-phenylbutanoic acid

Database IDs

• MDL Number: MFCD21602701
• PubChem SID: 180671601
• PubChem CID: 73994799

CALCULATED PROPERTIES

• Acid pKa: 4.371924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9320602
• LogD (pH = 7.4): -0.8198793
• Log P: 2.0896068
• Molar Refractivity: 46.8483 cm^3
• Polarizability: 17.742548 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%