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

• ChemBase ID: 94907
• Molecular Formular: C5H5Br2F3O2
• Molecular Mass: 313.8952096
• Monoisotopic Mass: 311.86083806
• SMILES: O=C(O)C(C(C(F)(F)F)(C)Br)Br
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)(Br)C)Br
• InChI: InChI=1S/C5H5Br2F3O2/c1-4(7,5(8,9)10)2(6)3(11)12/h2H,1H3,(H,11,12)
• InChIKey: VXYLFCNIZVCLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-4,4,4-trifluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2,3-dibromo-4,4,4-trifluoro-3-methylbutanoic acid
• Synonyms: 2,3-Dibromo-3-(trifluoromethyl)butyric acid

Database IDs

• MDL Number: MFCD07784240
• PubChem SID: 162081561
• PubChem CID: 44717350

CALCULATED PROPERTIES

• Acid pKa: 2.4188251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.092332944
• LogD (pH = 7.4): -0.6575135
• Log P: 2.8568747
• Molar Refractivity: 42.211 cm^3
• Polarizability: 16.69969 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive