2,2,3-trifluoro-3-(1,1,2,2,3,3,4,4-octafluorobutyl)oxirane

• ChemBase ID: 99301
• Molecular Formular: C6HF11O
• Molecular Mass: 298.0539752
• Monoisotopic Mass: 297.98517507
• SMILES: O1C(C1(F)F)(C(F)(F)C(F)(C(F)(C(F)F)F)F)F
• Canonical SMILES: FC(C(C(C(C1(F)OC1(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6HF11O/c7-1(8)2(9,10)3(11,12)4(13,14)5(15)6(16,17)18-5/h1H
• InChIKey: HEOHDUODTKFWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3-trifluoro-3-(1,1,2,2,3,3,4,4-octafluorobutyl)oxirane
• IUPAC Traditional name: 2,2,3-trifluoro-3-(1,1,2,2,3,3,4,4-octafluorobutyl)oxirane
• Synonyms: 6H-Perfluoro-1,2-epoxyhexane; 6H-Perfluorohexyl-1,2-epoxide

Database IDs

• MDL Number: MFCD00171465
• PubChem SID: 162085581
• PubChem CID: 2776161

CALCULATED PROPERTIES

• Acid pKa: 19.786924
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.999841
• LogD (pH = 7.4): 3.999841
• Log P: 3.999841
• Molar Refractivity: 29.9296 cm^3
• Polarizability: 12.14629 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75°C

Safety Information

• Storage Warning: Irritant