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

C12H3Cl5F3NO — CID 133092184

IUPAC2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1C(F)(F)F
InChIInChI=1S/C12H3Cl5F3NO/c13-6-4(7(14)9(16)10(17)8(6)15)11-5(12(18,19)20)3(22)1-2-21-11/h1-2H,(H,21,22)
InChIKeyOGBBHBSFTVIPPS-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.33
Rot. Bonds1

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

2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 133092184) 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)-3-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID133092184
Molecular FormulaC12H3Cl5F3NO
Molecular Weight411.42 g/mol
Exact Mass408.86
IUPAC Name2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1C(F)(F)F
InChIInChI=1S/C12H3Cl5F3NO/c13-6-4(7(14)9(16)10(17)8(6)15)11-5(12(18,19)20)3(22)1-2-21-11/h1-2H,(H,21,22)
InChIKeyOGBBHBSFTVIPPS-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-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 118816522

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one (CID 133092184) is 2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one is O=c1cc[nH]c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1C(F)(F)F.
What is the InChIKey of 2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is OGBBHBSFTVIPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5F3NO/c13-6-4(7(14)9(16)10(17)8(6)15)11-5(12(18,19)20)3(22)1-2-21-11/h1-2H,(H,21,22).
What are the key properties of 2-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one?
2-(2,3,4,5,6-pentachlorophenyl)-3-(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)-3-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 133092184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).