2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-1-ol

• ChemBase ID: 93552
• Molecular Formular: C7H4F12O
• Molecular Mass: 332.0868984
• Monoisotopic Mass: 332.00705339
• SMILES: OCC(C(C(C(F)(F)F)(C(F)(F)F)F)F)(F)C(F)(F)F
• Canonical SMILES: OCC(C(F)(F)F)(C(C(C(F)(F)F)(C(F)(F)F)F)F)F
• InChI: InChI=1S/C7H4F12O/c8-2(3(9,1-20)5(11,12)13)4(10,6(14,15)16)7(17,18)19/h2,20H,1H2
• InChIKey: PCGUNVYNJIFBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-1-ol
• IUPAC Traditional name: 2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-1-ol
• Synonyms: 1H,1H,3H-Perfluoro(2,4-dimethylpentane-1-ol)

Database IDs

• CAS Number: 25065-50-3
• MDL Number: MFCD00153188
• PubChem SID: 162080237
• PubChem CID: 2782564

CALCULATED PROPERTIES

• Acid pKa: 13.631408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9765196
• LogD (pH = 7.4): 2.9765193
• Log P: 2.9765196
• Molar Refractivity: 37.202 cm^3
• Polarizability: 14.413916 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant