6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol

• ChemBase ID: 15252
• Molecular Formular: C8H9F9O
• Molecular Mass: 292.1420888
• Monoisotopic Mass: 292.05096889
• SMILES: C(CCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)O
• Canonical SMILES: OCCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H9F9O/c9-6(10,11)5(7(12,13)14,8(15,16)17)3-1-2-4-18/h18H,1-4H2
• InChIKey: PNDPCEQFBCCOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol
• IUPAC Traditional name: 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol
• Synonyms: 5,5-Bis(trifluoromethyl)- 6,6,6-trifluoro-hexan-1-ol

Database IDs

• MDL Number: MFCD06246016
• PubChem SID: 160978559
• PubChem CID: 2769649

CALCULATED PROPERTIES

• Acid pKa: 16.843925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.374807
• LogD (pH = 7.4): 3.374807
• Log P: 3.374807
• Molar Refractivity: 43.1581 cm^3
• Polarizability: 15.625954 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%