1,1,1,3,3,3-hexafluoro-2-methylpropane

• ChemBase ID: 95133
• Molecular Formular: C4H4F6
• Molecular Mass: 166.0649792
• Monoisotopic Mass: 166.02171945
• SMILES: FC(F)(F)C(C(F)(F)F)C
• Canonical SMILES: CC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H4F6/c1-2(3(5,6)7)4(8,9)10/h2H,1H3
• InChIKey: MKIWPODDHGBZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-methylpropane
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-methylpropane
• Synonyms: 1,1,1,3,3,3-Hexafluoro-2-methylpropane

Database IDs

• CAS Number: 382-09-2
• MDL Number: MFCD03094211
• PubChem SID: 162081783
• PubChem CID: 2778258

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.618621
• LogD (pH = 7.4): 2.618621
• Log P: 2.618621
• Molar Refractivity: 21.9442 cm^3
• Polarizability: 7.9104705 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant