1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

C14H11F3N2O2 — CID 102949993

IUPAC1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(=O)Cc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C14H11F3N2O2/c1-21-13-7-11(18-8-19-13)12(20)6-9-3-2-4-10(5-9)14(15,16)17/h2-5,7-8H,6H2,1H3
InChIKeyKXMGNRVSNLUNHW-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.93
Rot. Bonds4

About 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone

1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 102949993) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID102949993
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(=O)Cc2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C14H11F3N2O2/c1-21-13-7-11(18-8-19-13)12(20)6-9-3-2-4-10(5-9)14(15,16)17/h2-5,7-8H,6H2,1H3
InChIKeyKXMGNRVSNLUNHW-UHFFFAOYSA-N
XLogP2.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
1-(2-fluoro-4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966373
6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 27009221
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 161211671
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102802687

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 102949993) is 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is COc1cc(C(=O)Cc2cccc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KXMGNRVSNLUNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-21-13-7-11(18-8-19-13)12(20)6-9-3-2-4-10(5-9)14(15,16)17/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 296.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 102949993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).