2-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]oxirane

• ChemBase ID: 97585
• Molecular Formular: C7H5F9O
• Molecular Mass: 276.0996288
• Monoisotopic Mass: 276.01966876
• SMILES: O1CC1CC(C(F)(F)F)(C(C(F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(CC1OC1)F)(F)F
• InChI: InChI=1S/C7H5F9O/c8-4(6(11,12)13,1-3-2-17-3)5(9,10)7(14,15)16/h3H,1-2H2
• InChIKey: SYBLPUZYAVFTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]oxirane
• IUPAC Traditional name: 2-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]oxirane
• Synonyms: 4,5,5,6,6,6-Hexafluoro-2-(trifluoromethyl)butyl epoxide 97%

Database IDs

• MDL Number: MFCD00155856
• PubChem SID: 162084183
• PubChem CID: 2775048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.868112
• LogD (pH = 7.4): 2.868112
• Log P: 2.868112
• Molar Refractivity: 35.3073 cm^3
• Polarizability: 13.42886 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant