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

C12H13F3N2O3 — CID 71257597

IUPAC4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2cc(CO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)11-16-7(6-18)5-10(17-11)20-9-3-1-8(19)2-4-9/h5,9,18H,1-4,6H2
InChIKeyHTBKAUAZHURJKP-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.88
Rot. Bonds3

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

4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 71257597) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID71257597
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2cc(CO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H13F3N2O3/c13-12(14,15)11-16-7(6-18)5-10(17-11)20-9-3-1-8(19)2-4-9/h5,9,18H,1-4,6H2
InChIKeyHTBKAUAZHURJKP-UHFFFAOYSA-N
XLogP1.88
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 71257597) is 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is O=C1CCC(Oc2cc(CO)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is HTBKAUAZHURJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-12(14,15)11-16-7(6-18)5-10(17-11)20-9-3-1-8(19)2-4-9/h5,9,18H,1-4,6H2.
What are the key properties of 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 290.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 71257597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).