3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one

C12H5Cl3F3NO — CID 133091817

IUPAC3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H5Cl3F3NO/c13-6-1-2-7(14)10(15)9(6)8-5(12(16,17)18)3-4-19-11(8)20/h1-4H,(H,19,20)
InChIKeyIJOSXCSBYCZZGJ-UHFFFAOYSA-N
MW342.53 g/mol
LogP5.02
Rot. Bonds1

About 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one

3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 133091817) has the molecular formula C12H5Cl3F3NO and a molecular weight of 342.53 g/mol. Its IUPAC name is 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID133091817
Molecular FormulaC12H5Cl3F3NO
Molecular Weight342.53 g/mol
Exact Mass340.94
IUPAC Name3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H5Cl3F3NO/c13-6-1-2-7(14)10(15)9(6)8-5(12(16,17)18)3-4-19-11(8)20/h1-4H,(H,19,20)
InChIKeyIJOSXCSBYCZZGJ-UHFFFAOYSA-N
XLogP5.02
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133092172
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 88671034
methyl 2-oxo-3-(2,3,6-trichlorophenyl)-1H-pyridine-4-carboxylate
CID 133092673
3-cyclopropyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 171825935
3-[2,3,6-trifluoro-5-methoxy-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 150046325
2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 542065
2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
CID 133092470
7-chloro-4-(trifluoromethyl)-1H-indole-2,3-dione
CID 16787437
4-(3,4-dichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 133092866
5-fluoro-3-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092539
3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
CID 58460048
2,3-dichloro-6-(trifluoromethyl)aniline
CID 21257594

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one (CID 133091817) is 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is IJOSXCSBYCZZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3F3NO/c13-6-1-2-7(14)10(15)9(6)8-5(12(16,17)18)3-4-19-11(8)20/h1-4H,(H,19,20).
What are the key properties of 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 342.53 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 133091817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).