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

C8H5F5N2O2 — CID 172563172

IUPAC2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
SMILESO=C(c1cc(OCC(F)(F)F)ncn1)C(F)F
InChIInChI=1S/C8H5F5N2O2/c9-7(10)6(16)4-1-5(15-3-14-4)17-2-8(11,12)13/h1,3,7H,2H2
InChIKeyGBGJGUKKKMMTKO-UHFFFAOYSA-N
MW256.13 g/mol
LogP1.87
Rot. Bonds4

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

2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone (PubChem CID 172563172) has the molecular formula C8H5F5N2O2 and a molecular weight of 256.13 g/mol. Its IUPAC name is 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
PubChem CID172563172
Molecular FormulaC8H5F5N2O2
Molecular Weight256.13 g/mol
Exact Mass256.03
IUPAC Name2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
SMILESO=C(c1cc(OCC(F)(F)F)ncn1)C(F)F
InChIInChI=1S/C8H5F5N2O2/c9-7(10)6(16)4-1-5(15-3-14-4)17-2-8(11,12)13/h1,3,7H,2H2
InChIKeyGBGJGUKKKMMTKO-UHFFFAOYSA-N
XLogP1.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 51.87
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
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-[6-Methoxy-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 83889195
1-[6-Ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 83895920

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone (CID 172563172) is 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone is O=C(c1cc(OCC(F)(F)F)ncn1)C(F)F.
What is the InChIKey of 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
The InChIKey is GBGJGUKKKMMTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5N2O2/c9-7(10)6(16)4-1-5(15-3-14-4)17-2-8(11,12)13/h1,3,7H,2H2.
What are the key properties of 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone?
2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone has a molecular weight of 256.13 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 172563172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).