3,3,4,4,5,5,6,6-octafluorohexan-2-ol

• ChemBase ID: 109239
• Molecular Formular: C6H6F8O
• Molecular Mass: 246.0984656
• Monoisotopic Mass: 246.02909057
• SMILES: CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)F
• Canonical SMILES: CC(C(C(C(C(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C6H6F8O/c1-2(15)4(9,10)6(13,14)5(11,12)3(7)8/h2-3,15H,1H3
• InChIKey: DPZBQJKAKIFNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6-octafluorohexan-2-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6-octafluorohexan-2-ol
• Synonyms: 2,2,3,3,4,4,5,5-OCTAFLUORO-1-METHYLPENTANOL-1

Database IDs

• PubChem SID: 162106255
• PubChem CID: 14272329

CALCULATED PROPERTIES

• Acid pKa: 12.616633
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4662619
• LogD (pH = 7.4): 2.4662592
• Log P: 2.4662619
• Molar Refractivity: 31.2445 cm^3
• Polarizability: 12.200598 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210311

MP Biomedicals Rare Chemical collection