5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one

C10H11F3N2O2 — CID 102950112

IUPAC5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one
SMILESCOc1cc(C(=O)CCCC(F)(F)F)ncn1
InChIInChI=1S/C10H11F3N2O2/c1-17-9-5-7(14-6-15-9)8(16)3-2-4-10(11,12)13/h5-6H,2-4H2,1H3
InChIKeyXNUPNSNGKIWYTQ-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.40
Rot. Bonds5

About 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one

5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one (PubChem CID 102950112) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one
PubChem CID102950112
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one
SMILESCOc1cc(C(=O)CCCC(F)(F)F)ncn1
InChIInChI=1S/C10H11F3N2O2/c1-17-9-5-7(14-6-15-9)8(16)3-2-4-10(11,12)13/h5-6H,2-4H2,1H3
InChIKeyXNUPNSNGKIWYTQ-UHFFFAOYSA-N
XLogP2.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.40
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
2-(3,5-Difluorophenyl)-1-(6-methoxypyrimidin-4-yl)ethanone
CID 102949931
1-(6-Methoxypyrimidin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 102949943

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one (CID 102950112) is 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one is COc1cc(C(=O)CCCC(F)(F)F)ncn1.
What is the InChIKey of 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one?
The InChIKey is XNUPNSNGKIWYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-17-9-5-7(14-6-15-9)8(16)3-2-4-10(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one?
5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one has a molecular weight of 248.20 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(6-methoxypyrimidin-4-yl)pentan-1-one is sourced from PubChem (CID 102950112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).