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

• ChemBase ID: 17956
• Molecular Formular: C6F12O2
• Molecular Mass: 332.0438384
• Monoisotopic Mass: 331.97066788
• SMILES: C(=O)(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6F12O2/c7-2(8,9)1(19)20-3(4(10,11)12,5(13,14)15)6(16,17)18
• InChIKey: FXSOHPXIFIETIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2,2,2-trifluoroacetate
• Synonyms: Perfluoro-t-butyl trifluoroacetate

Database IDs

• MDL Number: MFCD00427759
• PubChem SID: 160981263
• PubChem CID: 21451215

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9037015
• LogD (pH = 7.4): 3.9037015
• Log P: 3.9037015
• Molar Refractivity: 34.3331 cm^3
• Polarizability: 13.238619 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false