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

C14H17F3N2O3 — CID 71257306

IUPAC4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESCC(C)(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O3/c1-13(2,21)10-7-11(19-12(18-10)14(15,16)17)22-9-5-3-8(20)4-6-9/h7,9,21H,3-6H2,1-2H3
InChIKeyUUTXSIOLIPCSFJ-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.61
Rot. Bonds3

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

4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 71257306) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID71257306
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESCC(C)(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O3/c1-13(2,21)10-7-11(19-12(18-10)14(15,16)17)22-9-5-3-8(20)4-6-9/h7,9,21H,3-6H2,1-2H3
InChIKeyUUTXSIOLIPCSFJ-UHFFFAOYSA-N
XLogP2.61
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257465
4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257478
(1R)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257505
4-{[6-(2-Hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257508
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257537
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]propane-1,2-diol
CID 71257563
4-{[6-(Hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257597
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257608
1-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257658
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ol
CID 71257668
4-[6-(1-Hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257768

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 71257306) is 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is CC(C)(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is UUTXSIOLIPCSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-13(2,21)10-7-11(19-12(18-10)14(15,16)17)22-9-5-3-8(20)4-6-9/h7,9,21H,3-6H2,1-2H3.
What are the key properties of 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 318.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 71257306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).