2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H18F12O3 — CID 23570066

IUPAC2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(O)(C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C15H18F12O3/c1-9(28,12(16,17)18)6-3-7(10(2,29)13(19,20)21)5-8(4-6)11(30,14(22,23)24)15(25,26)27/h6-8,28-30H,3-5H2,1-2H3
InChIKeyCQDSCDFCWCTUCP-UHFFFAOYSA-N
MW474.28 g/mol
LogP4.50
Rot. Bonds3

About 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 23570066) has the molecular formula C15H18F12O3 and a molecular weight of 474.28 g/mol. Its IUPAC name is 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID23570066
Molecular FormulaC15H18F12O3
Molecular Weight474.28 g/mol
Exact Mass474.11
IUPAC Name2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(O)(C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C15H18F12O3/c1-9(28,12(16,17)18)6-3-7(10(2,29)13(19,20)21)5-8(4-6)11(30,14(22,23)24)15(25,26)27/h6-8,28-30H,3-5H2,1-2H3
InChIKeyCQDSCDFCWCTUCP-UHFFFAOYSA-N
XLogP4.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.28
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 23570066) is 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(O)(C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is CQDSCDFCWCTUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F12O3/c1-9(28,12(16,17)18)6-3-7(10(2,29)13(19,20)21)5-8(4-6)11(30,14(22,23)24)15(25,26)27/h6-8,28-30H,3-5H2,1-2H3.
What are the key properties of 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 474.28 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 23570066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).