3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol

C15H22F3N3O — CID 53344918

IUPAC3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol
SMILESCC1(C)CC(O)CC(C)(CNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H22F3N3O/c1-13(2)6-10(22)7-14(3,8-13)9-20-12-19-5-4-11(21-12)15(16,17)18/h4-5,10,22H,6-9H2,1-3H3,(H,19,20,21)
InChIKeyCMQJUEGDAXROFE-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.48
Rot. Bonds3

About 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol

3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 53344918) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol
PubChem CID53344918
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol
SMILESCC1(C)CC(O)CC(C)(CNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C15H22F3N3O/c1-13(2)6-10(22)7-14(3,8-13)9-20-12-19-5-4-11(21-12)15(16,17)18/h4-5,10,22H,6-9H2,1-3H3,(H,19,20,21)
InChIKeyCMQJUEGDAXROFE-UHFFFAOYSA-N
XLogP3.48
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol (CID 53344918) is 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol is CC1(C)CC(O)CC(C)(CNc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is CMQJUEGDAXROFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-13(2)6-10(22)7-14(3,8-13)9-20-12-19-5-4-11(21-12)15(16,17)18/h4-5,10,22H,6-9H2,1-3H3,(H,19,20,21).
What are the key properties of 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol?
3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 317.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 53344918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).