3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol

C12H12F12O3 — CID 58720467

IUPAC3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol
SMILESOC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H12F12O3/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h4-6,25-27H,1-3H2
InChIKeyXCDRDETYIOHUNN-UHFFFAOYSA-N
MW432.20 g/mol
LogP3.47
Rot. Bonds2

About 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol

3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol (PubChem CID 58720467) has the molecular formula C12H12F12O3 and a molecular weight of 432.20 g/mol. Its IUPAC name is 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol
PubChem CID58720467
Molecular FormulaC12H12F12O3
Molecular Weight432.20 g/mol
Exact Mass432.06
IUPAC Name3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol
SMILESOC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H12F12O3/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h4-6,25-27H,1-3H2
InChIKeyXCDRDETYIOHUNN-UHFFFAOYSA-N
XLogP3.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.20
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol?
The IUPAC name of 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol (CID 58720467) is 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol?
The canonical SMILES for 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol is OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol?
The InChIKey is XCDRDETYIOHUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F12O3/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h4-6,25-27H,1-3H2.
What are the key properties of 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol?
3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol has a molecular weight of 432.20 g/mol, XLogP of 3.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 58720467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).