2-bromo-4,4,4-trifluoro-3-methylbutanoic acid

• ChemBase ID: 100896
• Molecular Formular: C5H6BrF3O2
• Molecular Mass: 234.9991496
• Monoisotopic Mass: 233.95032609
• SMILES: O=C(C(Br)C(C(F)(F)F)C)O
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)C)Br
• InChI: InChI=1S/C5H6BrF3O2/c1-2(5(7,8)9)3(6)4(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: QTQIBOJDKKPPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,4,4-trifluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-bromo-4,4,4-trifluoro-3-methylbutanoic acid
• Synonyms: 2-Bromo-3-methyl-4,4,4-trifluorobutyric acid 97%

Database IDs

• MDL Number: MFCD08458181
• PubChem SID: 162087826
• PubChem CID: 44717772

CALCULATED PROPERTIES

• Acid pKa: 2.8371725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45898852
• LogD (pH = 7.4): -1.3906013
• Log P: 2.1563416
• Molar Refractivity: 34.6508 cm^3
• Polarizability: 13.462135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive