4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one

C15H19F3N2O3 — CID 71257768

IUPAC4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESCC(C)(CO)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,8-21)11-7-12(20-13(19-11)15(16,17)18)23-10-5-3-9(22)4-6-10/h7,10,21H,3-6,8H2,1-2H3
InChIKeyDKFKSEIHKGGQJA-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.66
Rot. Bonds4

About 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one

4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 71257768) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID71257768
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESCC(C)(CO)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C15H19F3N2O3/c1-14(2,8-21)11-7-12(20-13(19-11)15(16,17)18)23-10-5-3-9(22)4-6-10/h7,10,21H,3-6,8H2,1-2H3
InChIKeyDKFKSEIHKGGQJA-UHFFFAOYSA-N
XLogP2.66
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
CID 71257262
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanedioic acid
CID 71257269
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71257298
4-[6-(2-Hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257306
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropan-1-ol
CID 71257347
[1-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropyl]methanol
CID 71257406
4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257478
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
CID 71257497
4-{[6-(2-Hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257508
4-[6-[(2R)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257538
(2S)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71258047

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 71257768) is 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is CC(C)(CO)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is DKFKSEIHKGGQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-14(2,8-21)11-7-12(20-13(19-11)15(16,17)18)23-10-5-3-9(22)4-6-10/h7,10,21H,3-6,8H2,1-2H3.
What are the key properties of 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 332.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 71257768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).