4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol

• ChemBase ID: 97590
• Molecular Formular: C7H5F9O
• Molecular Mass: 276.0996288
• Monoisotopic Mass: 276.01966876
• SMILES: FC(C(/C=C/CO)(C(C(F)(F)F)(F)F)F)(F)F
• Canonical SMILES: OC/C=C/C(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H5F9O/c8-4(2-1-3-17,6(11,12)13)5(9,10)7(14,15)16/h1-2,17H,3H2
• InChIKey: ICPWRRKQWSNHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol
• IUPAC Traditional name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol
• Synonyms: 4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hex-2-en-1-ol 97%

Database IDs

• MDL Number: MFCD09998170
• PubChem SID: 162084188
• PubChem CID: 5708540

CALCULATED PROPERTIES

• Acid pKa: 15.621537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8039994
• LogD (pH = 7.4): 2.8039994
• Log P: 2.8039994
• Molar Refractivity: 38.3081 cm^3
• Polarizability: 13.717396 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant