ethyl 2-bromo-4,4,4-trifluoro-3-oxobutanoate

• ChemBase ID: 98553
• Molecular Formular: C6H6BrF3O3
• Molecular Mass: 263.0092496
• Monoisotopic Mass: 261.94524071
• SMILES: O=C(C(F)(F)F)C(C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)C(C(=O)C(F)(F)F)Br
• InChI: InChI=1S/C6H6BrF3O3/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3H,2H2,1H3
• InChIKey: ZJTZICBXLSNOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-4,4,4-trifluoro-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-bromo-4,4,4-trifluoro-3-oxobutanoate
• Synonyms: Ethyl 2-bromo-3-oxo-4,4,4-trifluorobutanoate; Ethyl trifluoroacetylbromoacetate 97%

Database IDs

• MDL Number: MFCD00207670
• PubChem SID: 162084961
• PubChem CID: 2782347

CALCULATED PROPERTIES

• Acid pKa: 2.8928022
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.022965975
• LogD (pH = 7.4): -0.6024974
• Log P: 2.4584675
• Molar Refractivity: 40.4395 cm^3
• Polarizability: 15.645038 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant