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

C13H13F3N2O3 — CID 89412231

IUPAC4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESC=C(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N2O3/c1-7(19)10-6-11(18-12(17-10)13(14,15)16)21-9-4-2-8(20)3-5-9/h6,9,19H,1-5H2
InChIKeyNYVDIYCCRILOFY-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.91
Rot. Bonds3

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

4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 89412231) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID89412231
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESC=C(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N2O3/c1-7(19)10-6-11(18-12(17-10)13(14,15)16)21-9-4-2-8(20)3-5-9/h6,9,19H,1-5H2
InChIKeyNYVDIYCCRILOFY-UHFFFAOYSA-N
XLogP2.91
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 89412231) is 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is C=C(O)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is NYVDIYCCRILOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-7(19)10-6-11(18-12(17-10)13(14,15)16)21-9-4-2-8(20)3-5-9/h6,9,19H,1-5H2.
What are the key properties of 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 302.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 89412231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).