1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone

C9H9F3N2O2 — CID 162524350

IUPAC1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(OCC(F)(F)F)nc(C)n1
InChIInChI=1S/C9H9F3N2O2/c1-5(15)7-3-8(14-6(2)13-7)16-4-9(10,11)12/h3H,4H2,1-2H3
InChIKeyKKBFNTNNODSTET-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.93
Rot. Bonds3

About 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone

1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone (PubChem CID 162524350) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
PubChem CID162524350
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(OCC(F)(F)F)nc(C)n1
InChIInChI=1S/C9H9F3N2O2/c1-5(15)7-3-8(14-6(2)13-7)16-4-9(10,11)12/h3H,4H2,1-2H3
InChIKeyKKBFNTNNODSTET-UHFFFAOYSA-N
XLogP1.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 71257714
4-[6-[(2R)-butan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71263741
6-(1-Tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 87945129
4-Ethyl-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine
CID 123237567
Methyl 2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
CID 153217797
2,2-Difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 172563172
1-[6-(2,2,2-Trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 172563329
1-[6-(3,3-Difluorocyclobutyl)oxypyrimidin-4-yl]-2,2-difluoroethanone
CID 172563341
cyclopropyl-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methanone
CID 178036065
1-(2,6-Dimethoxypyrimidin-4-yl)-2,2-dimethylpropan-1-one
CID 21786982
6-Methoxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 83882638
6-Ethoxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 83889190

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone (CID 162524350) is 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone is CC(=O)c1cc(OCC(F)(F)F)nc(C)n1.
What is the InChIKey of 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The InChIKey is KKBFNTNNODSTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5(15)7-3-8(14-6(2)13-7)16-4-9(10,11)12/h3H,4H2,1-2H3.
What are the key properties of 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone has a molecular weight of 234.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 162524350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).