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

• ChemBase ID: 252837
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(C(F)(F)F)(CC(=O)O)(c1ccccc1)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)9(16,6-8(14)15)7-4-2-1-3-5-7/h1-5,16H,6H2,(H,14,15)
• InChIKey: YWGWRGLPYNFJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00990969
• PubChem SID: 164308747
• PubChem CID: 3879446

CALCULATED PROPERTIES

• Acid pKa: 4.043741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39198673
• LogD (pH = 7.4): -1.2741668
• Log P: 1.8595241
• Molar Refractivity: 48.6678 cm^3
• Polarizability: 18.356255 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%