3,3,3-trifluoro-2-methylpropanoic acid

• ChemBase ID: 284397
• Molecular Formular: C4H5F3O2
• Molecular Mass: 142.0765096
• Monoisotopic Mass: 142.02416406
• SMILES: C(C(C(=O)O)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C4H5F3O2/c1-2(3(8)9)4(5,6)7/h2H,1H3,(H,8,9)
• InChIKey: DQOGDQIDOONUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methylpropanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-methylpropanoic acid
• Synonyms: 3,3,3-trifluoro-2-methylpropanoic acid

Database IDs

• CAS Number: 381-97-5
• MDL Number: MFCD19228247
• PubChem SID: 180669928
• PubChem CID: 11320987

CALCULATED PROPERTIES

• Acid pKa: 3.2434843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8517428
• LogD (pH = 7.4): -2.0528638
• Log P: 1.3846035
• Molar Refractivity: 22.7776 cm^3
• Polarizability: 8.538409 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.408

Product Information

• Purity: 95%; 95+%