1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl acetate

• ChemBase ID: 95102
• Molecular Formular: C6H3F9O2
• Molecular Mass: 278.0724488
• Monoisotopic Mass: 277.99893332
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H3F9O2/c1-2(16)17-3(4(7,8)9,5(10,11)12)6(13,14)15/h1H3
• InChIKey: FGXMSHHEWAZQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl acetate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl acetate
• Synonyms: Nonafluoro-tert-butyl acetate

Database IDs

• MDL Number: MFCD00427760
• PubChem SID: 162081752
• PubChem CID: 23236325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7713728
• LogD (pH = 7.4): 2.7713728
• Log P: 2.7713728
• Molar Refractivity: 33.3229 cm^3
• Polarizability: 12.726196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true