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

C13H15F3N2O3 — CID 71257508

IUPAC4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2cc(CCO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)12-17-8(5-6-19)7-11(18-12)21-10-3-1-9(20)2-4-10/h7,10,19H,1-6H2
InChIKeyVWNVNZPNTHVEMX-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.92
Rot. Bonds4

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

4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 71257508) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID71257508
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2cc(CCO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)12-17-8(5-6-19)7-11(18-12)21-10-3-1-9(20)2-4-10/h7,10,19H,1-6H2
InChIKeyVWNVNZPNTHVEMX-UHFFFAOYSA-N
XLogP1.92
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(2-Hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 69673290
(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
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]acetic acid
CID 71257499
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
4-[6-(1-Hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257768
(2S)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71258047
4-[6-(1-Hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71258313
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-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 71257508) is 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is O=C1CCC(Oc2cc(CCO)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is VWNVNZPNTHVEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)12-17-8(5-6-19)7-11(18-12)21-10-3-1-9(20)2-4-10/h7,10,19H,1-6H2.
What are the key properties of 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 304.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 71257508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).