1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol

C12H12F12O2 — CID 10693221

IUPAC1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol
SMILESOC1(C(F)(F)C(F)C(F)(F)F)CCCC(O)(C(F)(F)C(F)C(F)(F)F)C1
InChIInChI=1S/C12H12F12O2/c13-5(11(19,20)21)9(15,16)7(25)2-1-3-8(26,4-7)10(17,18)6(14)12(22,23)24/h5-6,25-26H,1-4H2
InChIKeyMLACYAZZARCWQT-UHFFFAOYSA-N
MW416.20 g/mol
LogP4.09
Rot. Bonds4

About 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol

1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol (PubChem CID 10693221) has the molecular formula C12H12F12O2 and a molecular weight of 416.20 g/mol. Its IUPAC name is 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol.

Molecular Properties

Compound Name1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol
PubChem CID10693221
Molecular FormulaC12H12F12O2
Molecular Weight416.20 g/mol
Exact Mass416.06
IUPAC Name1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol
SMILESOC1(C(F)(F)C(F)C(F)(F)F)CCCC(O)(C(F)(F)C(F)C(F)(F)F)C1
InChIInChI=1S/C12H12F12O2/c13-5(11(19,20)21)9(15,16)7(25)2-1-3-8(26,4-7)10(17,18)6(14)12(22,23)24/h5-6,25-26H,1-4H2
InChIKeyMLACYAZZARCWQT-UHFFFAOYSA-N
XLogP4.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,5-Tris(trifluoromethyl)cyclohexane-1beta,3beta,5alpha-triol
CID 91235774
1-(1,1,2,3,3,3-Hexafluoropropyl)-1,3-cyclohexanediol
CID 10515860
5-Ethyl-2,2,4,4-tetrafluoro-1-(trifluoromethyl)cyclohexan-1-ol
CID 20760671
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol
CID 20768615
3-(1,1-Difluoroethyl)-2,2,3-trifluoro-5-methyl-1-(trifluoromethyl)cyclohexan-1-ol
CID 20781753
3-(1,1-Difluoroethyl)-2,2,4-trifluoro-5-methyl-1-(trifluoromethyl)cyclohexan-1-ol
CID 20781754
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 21888604
1,1,1,3,3,3-Hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 23570031
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 23570033
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 23570036
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 23570038
1,1,1-Trifluoro-2-[3-(2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 23570044

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol?
The IUPAC name of 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol (CID 10693221) is 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol.
What is the SMILES notation for 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol?
The canonical SMILES for 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol is OC1(C(F)(F)C(F)C(F)(F)F)CCCC(O)(C(F)(F)C(F)C(F)(F)F)C1.
What is the InChIKey of 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol?
The InChIKey is MLACYAZZARCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F12O2/c13-5(11(19,20)21)9(15,16)7(25)2-1-3-8(26,4-7)10(17,18)6(14)12(22,23)24/h5-6,25-26H,1-4H2.
What are the key properties of 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol?
1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol has a molecular weight of 416.20 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane-1,3-diol is sourced from PubChem (CID 10693221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).