4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol

• ChemBase ID: 100907
• Molecular Formular: C15H22F6O2
• Molecular Mass: 348.3243992
• Monoisotopic Mass: 348.15239926
• SMILES: OC1CCC(C(C2CCC(CC2)O)(C(F)(F)F)C(F)(F)F)CC1
• Canonical SMILES: OC1CCC(CC1)C(C(F)(F)F)(C(F)(F)F)C1CCC(CC1)O
• InChI: InChI=1S/C15H22F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h9-12,22-23H,1-8H2
• InChIKey: XBRXKVAMKXNNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol
• IUPAC Traditional name: 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol
• Synonyms: 2,2-Bis(4-hydroxycyclohexyl)hexafluoropropane

Database IDs

• MDL Number: MFCD04038261
• PubChem SID: 162087434
• PubChem CID: 2782224

CALCULATED PROPERTIES

• Acid pKa: 18.082493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5430508
• LogD (pH = 7.4): 3.543051
• Log P: 3.543051
• Molar Refractivity: 72.1337 cm^3
• Polarizability: 27.108791 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant