ethyl 4,4,4-trifluoro-2,2-dimethylbutanoate

• ChemBase ID: 97443
• Molecular Formular: C8H13F3O2
• Molecular Mass: 198.1828296
• Monoisotopic Mass: 198.08676432
• SMILES: O=C(C(C)(C)CC(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)C(CC(F)(F)F)(C)C
• InChI: InChI=1S/C8H13F3O2/c1-4-13-6(12)7(2,3)5-8(9,10)11/h4-5H2,1-3H3
• InChIKey: FGJANYYQTMRUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-2,2-dimethylbutanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-2,2-dimethylbutanoate
• Synonyms: Ethyl 2,2-dimethyl-4,4,4-trifluorobutanoate; Ethyl 2,2-dimethyl-4,4,4-trifluorobutyrate

Database IDs

• MDL Number: MFCD07784244
• PubChem SID: 162084050
• PubChem CID: 9990309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.713623
• LogD (pH = 7.4): 2.713623
• Log P: 2.713623
• Molar Refractivity: 41.2481 cm^3
• Polarizability: 15.732852 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Highly Flammable