4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-ene

• ChemBase ID: 97588
• Molecular Formular: C7H5F9
• Molecular Mass: 260.1002288
• Monoisotopic Mass: 260.02475414
• SMILES: FC(F)(C(/C=C/C)(C(C(F)(F)F)(F)F)F)F
• Canonical SMILES: C/C=C/C(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H5F9/c1-2-3-4(8,6(11,12)13)5(9,10)7(14,15)16/h2-3H,1H3
• InChIKey: SNFOQVRVBOHYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-ene
• IUPAC Traditional name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-ene
• Synonyms: 4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hex-2-ene 97%

Database IDs

• MDL Number: MFCD00155861
• PubChem SID: 162084186
• PubChem CID: 5372631

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0847707
• LogD (pH = 7.4): 4.0847707
• Log P: 4.0847707
• Molar Refractivity: 36.5334 cm^3
• Polarizability: 12.936366 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant