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

C12H18F6O3 — CID 58388552

IUPAC3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol
SMILESCC(C)(O)C1CC(O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H18F6O3/c1-9(2,20)6-3-7(5-8(19)4-6)10(21,11(13,14)15)12(16,17)18/h6-8,19-21H,3-5H2,1-2H3
InChIKeyMKNVRGFMVFUNIA-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.39
Rot. Bonds2

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

3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol (PubChem CID 58388552) has the molecular formula C12H18F6O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol
PubChem CID58388552
Molecular FormulaC12H18F6O3
Molecular Weight324.26 g/mol
Exact Mass324.12
IUPAC Name3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol
SMILESCC(C)(O)C1CC(O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H18F6O3/c1-9(2,20)6-3-7(5-8(19)4-6)10(21,11(13,14)15)12(16,17)18/h6-8,19-21H,3-5H2,1-2H3
InChIKeyMKNVRGFMVFUNIA-UHFFFAOYSA-N
XLogP2.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol (CID 58388552) is 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol is CC(C)(O)C1CC(O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The InChIKey is MKNVRGFMVFUNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O3/c1-9(2,20)6-3-7(5-8(19)4-6)10(21,11(13,14)15)12(16,17)18/h6-8,19-21H,3-5H2,1-2H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol?
3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol has a molecular weight of 324.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 58388552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).