2,2,3,5,5,6,8,8,9-nonafluoro-3,6,9-tris(trifluoromethyl)-1,4,7-trioxonane

• ChemBase ID: 97488
• Molecular Formular: C9F18O3
• Molecular Mass: 498.0657576
• Monoisotopic Mass: 497.95600182
• SMILES: O1C(C(OC(C(OC(C1(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C1(F)OC(F)(F)C(F)(OC(C(OC1(F)F)(F)C(F)(F)F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9F18O3/c10-1(4(13,14)15)7(22,23)29-3(12,6(19,20)21)9(26,27)30-2(11,5(16,17)18)8(24,25)28-1
• InChIKey: UEXDCEZOKVSKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,5,5,6,8,8,9-nonafluoro-3,6,9-tris(trifluoromethyl)-1,4,7-trioxonane
• IUPAC Traditional name: 2,2,3,5,5,6,8,8,9-nonafluoro-3,6,9-tris(trifluoromethyl)-1,4,7-trioxonane
• Synonyms: Hexafluoropropylene oxide trimer

Database IDs

• MDL Number: MFCD08458100
• PubChem SID: 162084095
• PubChem CID: 45933646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.16002
• LogD (pH = 7.4): 7.16002
• Log P: 7.16002
• Molar Refractivity: 50.4459 cm^3
• Polarizability: 19.749123 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable