2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one

C12H3Cl5F3NO — CID 118816522

IUPAC2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)[nH]cc1C(F)(F)F
InChIInChI=1S/C12H3Cl5F3NO/c13-7-6(8(14)10(16)11(17)9(7)15)4-1-5(22)3(2-21-4)12(18,19)20/h1-2H,(H,21,22)
InChIKeyWGCBLOJXUJCLII-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.33
Rot. Bonds1

About 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one

2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 118816522) has the molecular formula C12H3Cl5F3NO and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID118816522
Molecular FormulaC12H3Cl5F3NO
Molecular Weight411.42 g/mol
Exact Mass408.86
IUPAC Name2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)[nH]cc1C(F)(F)F
InChIInChI=1S/C12H3Cl5F3NO/c13-7-6(8(14)10(16)11(17)9(7)15)4-1-5(22)3(2-21-4)12(18,19)20/h1-2H,(H,21,22)
InChIKeyWGCBLOJXUJCLII-UHFFFAOYSA-N
XLogP6.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
CID 118802571
3-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one
CID 118804928
2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 118807944
2-(2,6-dichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
CID 118808016
2-(2,4-dichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
CID 118808068
2-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 118808098
2-(2,3,4-trichlorophenyl)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118810386
2-(2,5-dichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 118813598
2-(2,4-dichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 118813726
2-(3,4-dichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 118813841
2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
CID 118816068
2-(2,4,5-trichlorophenyl)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118821699

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one (CID 118816522) is 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one is O=c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)[nH]cc1C(F)(F)F.
What is the InChIKey of 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is WGCBLOJXUJCLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5F3NO/c13-7-6(8(14)10(16)11(17)9(7)15)4-1-5(22)3(2-21-4)12(18,19)20/h1-2H,(H,21,22).
What are the key properties of 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one?
2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 411.42 g/mol, XLogP of 6.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118816522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).