4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one

C9H9F3N2O2 — CID 102950193

IUPAC4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one
SMILESCOc1cc(C(=O)CCC(F)(F)F)ncn1
InChIInChI=1S/C9H9F3N2O2/c1-16-8-4-6(13-5-14-8)7(15)2-3-9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyZRONXXBSZPBDDU-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.01
Rot. Bonds4

About 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one

4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one (PubChem CID 102950193) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one
PubChem CID102950193
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one
SMILESCOc1cc(C(=O)CCC(F)(F)F)ncn1
InChIInChI=1S/C9H9F3N2O2/c1-16-8-4-6(13-5-14-8)7(15)2-3-9(10,11)12/h4-5H,2-3H2,1H3
InChIKeyZRONXXBSZPBDDU-UHFFFAOYSA-N
XLogP2.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
1-[6-Methoxy-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 83889195
1-[6-Ethoxy-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 83895920
5,5,5-Trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one
CID 102950112
Ethyl 2,2-difluoro-3-(6-methoxypyrimidin-4-yl)-3-oxopropanoate
CID 102952566

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one (CID 102950193) is 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one is COc1cc(C(=O)CCC(F)(F)F)ncn1.
What is the InChIKey of 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one?
The InChIKey is ZRONXXBSZPBDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-16-8-4-6(13-5-14-8)7(15)2-3-9(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one?
4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one has a molecular weight of 234.18 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-one is sourced from PubChem (CID 102950193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).