1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol

C13H20F6O2 — CID 134222476

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol
SMILESCC1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C13H20F6O2/c1-7-4-8(10(2,3)20)6-9(5-7)11(21,12(14,15)16)13(17,18)19/h7-9,20-21H,4-6H2,1-3H3
InChIKeyCCMSJRWXPWBBSJ-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.67
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol (PubChem CID 134222476) has the molecular formula C13H20F6O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol
PubChem CID134222476
Molecular FormulaC13H20F6O2
Molecular Weight322.29 g/mol
Exact Mass322.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol
SMILESCC1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C13H20F6O2/c1-7-4-8(10(2,3)20)6-9(5-7)11(21,12(14,15)16)13(17,18)19/h7-9,20-21H,4-6H2,1-3H3
InChIKeyCCMSJRWXPWBBSJ-UHFFFAOYSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol (CID 134222476) is 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol is CC1CC(C(C)(C)O)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol?
The InChIKey is CCMSJRWXPWBBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O2/c1-7-4-8(10(2,3)20)6-9(5-7)11(21,12(14,15)16)13(17,18)19/h7-9,20-21H,4-6H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol has a molecular weight of 322.29 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]propan-2-ol is sourced from PubChem (CID 134222476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).