2-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]oxirane

• ChemBase ID: 94653
• Molecular Formular: C7H5F9O
• Molecular Mass: 276.0996288
• Monoisotopic Mass: 276.01966876
• SMILES: O1CC1CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(C(F)(F)F)CC1OC1)(F)F
• InChI: InChI=1S/C7H5F9O/c8-5(9,10)4(6(11,12)13,7(14,15)16)1-3-2-17-3/h3H,1-2H2
• InChIKey: AYTYEHSXMRNMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]oxirane
• IUPAC Traditional name: 2-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]oxirane
• Synonyms: 4,4-Bis(trifluoromethyl)-1,2-epoxy-5,5,5-trifluoropentane; 3-(Nonafluoro-tert-butyl)propen-1,2-oxide

Database IDs

• CAS Number: 502482-28-2
• MDL Number: MFCD00156045
• PubChem SID: 162081307
• PubChem CID: 2775818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.017038
• LogD (pH = 7.4): 3.017038
• Log P: 3.017038
• Molar Refractivity: 36.4085 cm^3
• Polarizability: 13.43412 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant