4,4,4-trifluoro-3-phenylbutanoic acid

• ChemBase ID: 270111
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(C(CC(=O)O)c1ccccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H9F3O2/c11-10(12,13)8(6-9(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)
• InChIKey: RYLOHTVBYHZHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-phenylbutanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-phenylbutanoic acid
• Synonyms: 4,4,4-trifluoro-3-phenylbutanoic acid

Database IDs

• MDL Number: MFCD00764455
• PubChem SID: 164326021
• PubChem CID: 10376072

CALCULATED PROPERTIES

• Acid pKa: 4.1974688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2987947
• LogD (pH = 7.4): -0.41530114
• Log P: 2.6198761
• Molar Refractivity: 47.3731 cm^3
• Polarizability: 17.63109 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%