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

C14H17F3N2O3 — CID 71258313

IUPAC4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESCCC(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O3/c1-2-11(21)10-7-12(19-13(18-10)14(15,16)17)22-9-5-3-8(20)4-6-9/h7,9,11,21H,2-6H2,1H3
InChIKeyUNWFJLABFYSKHU-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.83
Rot. Bonds4

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

4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 71258313) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID71258313
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESCCC(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O3/c1-2-11(21)10-7-12(19-13(18-10)14(15,16)17)22-9-5-3-8(20)4-6-9/h7,9,11,21H,2-6H2,1H3
InChIKeyUNWFJLABFYSKHU-UHFFFAOYSA-N
XLogP2.83
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(2-Hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257306
6-[(4-Oxocyclohexyl)oxy]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 71257331
(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
4-[6-[(2R)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257538
4-{[6-(Hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257597
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
4-[6-(2-Hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71258535

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 71258313) is 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is CCC(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is UNWFJLABFYSKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-2-11(21)10-7-12(19-13(18-10)14(15,16)17)22-9-5-3-8(20)4-6-9/h7,9,11,21H,2-6H2,1H3.
What are the key properties of 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 318.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 71258313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).