ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

• ChemBase ID: 251304
• Molecular Formular: C6H6F6O2
• Molecular Mass: 224.1010592
• Monoisotopic Mass: 224.02719875
• SMILES: C(C(F)(F)F)(C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H6F6O2/c1-2-14-4(13)3(5(7,8)9)6(10,11)12/h3H,2H2,1H3
• InChIKey: HOSPDBQHPFVHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
• Synonyms: ethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

Database IDs

• MDL Number: MFCD00465447
• PubChem SID: 164307214
• PubChem CID: 12540843

CALCULATED PROPERTIES

• Acid pKa: 11.041425
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2517314
• LogD (pH = 7.4): 2.2516344
• Log P: 2.2517326
• Molar Refractivity: 33.2278 cm^3
• Polarizability: 12.343228 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.287

Product Information

• Purity: 95%