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

C8H7F3N2O2 — CID 172563329

IUPAC1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(OCC(F)(F)F)ncn1
InChIInChI=1S/C8H7F3N2O2/c1-5(14)6-2-7(13-4-12-6)15-3-8(9,10)11/h2,4H,3H2,1H3
InChIKeyGZWKVAONQSSQQL-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.62
Rot. Bonds3

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

1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone (PubChem CID 172563329) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
PubChem CID172563329
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(OCC(F)(F)F)ncn1
InChIInChI=1S/C8H7F3N2O2/c1-5(14)6-2-7(13-4-12-6)15-3-8(9,10)11/h2,4H,3H2,1H3
InChIKeyGZWKVAONQSSQQL-UHFFFAOYSA-N
XLogP1.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Ethoxypyrimidine-4-carbaldehyde
CID 83872553
4-Ethyl-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 57013685
4-(2,2-Difluoroethoxy)-6-ethylpyrimidine
CID 89084421
2-Fluoro-1-(5-fluoro-6-methoxypyrimidin-4-yl)ethanone
CID 149658166
1-(5-fluoro-6-methoxy-4-pyrimidinyl)Ethanone
CID 155320640
1-[2-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 162524350
6-(2-Fluoroethoxy)pyrimidine-4-carbaldehyde
CID 166101084
2,2-Difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 172563172
N-methoxy-N-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxamide
CID 172563277
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-[6-Methoxy-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 83889195

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone (CID 172563329) is 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone is CC(=O)c1cc(OCC(F)(F)F)ncn1.
What is the InChIKey of 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The InChIKey is GZWKVAONQSSQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-5(14)6-2-7(13-4-12-6)15-3-8(9,10)11/h2,4H,3H2,1H3.
What are the key properties of 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone has a molecular weight of 220.15 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 172563329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).