3,3-difluoro-2,2-bis(trifluoromethyl)oxetane

• ChemBase ID: 100773
• Molecular Formular: C5H2F8O
• Molecular Mass: 230.0560056
• Monoisotopic Mass: 229.99779044
• SMILES: O1CC(C1(C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C1(OCC1(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C5H2F8O/c6-2(7)1-14-3(2,4(8,9)10)5(11,12)13/h1H2
• InChIKey: ZQMTXLOGCHHZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-2,2-bis(trifluoromethyl)oxetane
• IUPAC Traditional name: 3,3-difluoro-2,2-bis(trifluoromethyl)oxetane
• Synonyms: 2,2-Bis(trifluoromethyl)-x,x-difluorooxetane

Database IDs

• MDL Number: MFCD08461588
• PubChem SID: 162087538
• PubChem CID: 2782264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5473955
• LogD (pH = 7.4): 2.5473955
• Log P: 2.5473955
• Molar Refractivity: 26.1715 cm^3
• Polarizability: 10.066962 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57.5-61°C

Safety Information

• Storage Warning: Irritant