4,4,4-trifluoro-2,2-dimethylbutanoic acid

• ChemBase ID: 94445
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: O=C(O)C(C)(C)CC(F)(F)F
• Canonical SMILES: OC(=O)C(CC(F)(F)F)(C)C
• InChI: InChI=1S/C6H9F3O2/c1-5(2,4(10)11)3-6(7,8)9/h3H2,1-2H3,(H,10,11)
• InChIKey: GCPLLNZGWOPZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-2,2-dimethylbutanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-2,2-dimethylbutanoic acid
• Synonyms: 2,2-Dimethyl-4,4,4-trifluorobutyric acid; 2,2-Dimethyl-4,4,4-trifluorobutanoic acid

Database IDs

• CAS Number: 939399-07-2
• MDL Number: MFCD09998070
• PubChem SID: 162081099
• PubChem CID: 10057937

CALCULATED PROPERTIES

• Acid pKa: 3.8402894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5476276
• LogD (pH = 7.4): -1.0324948
• Log P: 2.2109208
• Molar Refractivity: 31.7304 cm^3
• Polarizability: 11.989677 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive