4,5-difluoro-2,2-bis(trifluoromethyl)-2H-1,3-dioxole

• ChemBase ID: 93832
• Molecular Formular: C5F8O2
• Molecular Mass: 244.0395256
• Monoisotopic Mass: 243.977055
• SMILES: O1C(=C(OC1(C(F)(F)F)C(F)(F)F)F)F
• Canonical SMILES: FC1=C(F)OC(O1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5F8O2/c6-1-2(7)15-3(14-1,4(8,9)10)5(11,12)13
• InChIKey: YSYRISKCBOPJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2,2-bis(trifluoromethyl)-2H-1,3-dioxole
• IUPAC Traditional name: 4,5-difluoro-2,2-bis(trifluoromethyl)-1,3-dioxole
• Synonyms: Perfluoro(2,2-dimethyl-1,3-dioxole)

Database IDs

• MDL Number: MFCD06245595
• PubChem SID: 162080497
• PubChem CID: 169957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4981353
• LogD (pH = 7.4): 3.4981353
• Log P: 3.4981353
• Molar Refractivity: 47.6404 cm^3
• Polarizability: 10.656052 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant