2,2,3,5,5,6-hexafluoro-3,6-bis(trifluoromethyl)-1,4-dioxane

• ChemBase ID: 97486
• Molecular Formular: C6F12O2
• Molecular Mass: 332.0438384
• Monoisotopic Mass: 331.97066788
• SMILES: O1C(C(OC(C1(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C1(F)OC(F)(F)C(OC1(F)F)(F)C(F)(F)F)(F)F
• InChI: InChI=1S/C6F12O2/c7-1(3(9,10)11)5(15,16)20-2(8,4(12,13)14)6(17,18)19-1
• InChIKey: NCWPXDOVVTVZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,5,5,6-hexafluoro-3,6-bis(trifluoromethyl)-1,4-dioxane
• IUPAC Traditional name: 2,2,3,5,5,6-hexafluoro-3,6-bis(trifluoromethyl)-1,4-dioxane
• Synonyms: Hexafluoropropylene oxide dimer

Database IDs

• MDL Number: MFCD08458099
• PubChem SID: 162084093
• PubChem CID: 23174746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7733464
• LogD (pH = 7.4): 4.7733464
• Log P: 4.7733464
• Molar Refractivity: 33.6306 cm^3
• Polarizability: 13.166081 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable