4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol

• ChemBase ID: 99337
• Molecular Formular: C6H7F7O
• Molecular Mass: 228.1080024
• Monoisotopic Mass: 228.03851238
• SMILES: FC(F)(F)C(C(F)(F)F)(F)CCCO
• Canonical SMILES: OCCCC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H7F7O/c7-4(2-1-3-14,5(8,9)10)6(11,12)13/h14H,1-3H2
• InChIKey: NMPABPRKIBGSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol
• Synonyms: 3-(Perfluoroisopropyl)propan-1-ol; 1-Hydroxy-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentane; 4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentan-1-ol 97%

Database IDs

• CAS Number: 29819-73-6
• MDL Number: MFCD00155992
• PubChem SID: 162085610
• PubChem CID: 542739

CALCULATED PROPERTIES

• Acid pKa: 15.968215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1534634
• LogD (pH = 7.4): 2.1534634
• Log P: 2.1534634
• Molar Refractivity: 32.8315 cm^3
• Polarizability: 12.090782 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant