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

C12H3Cl5F3NO — CID 133092175

IUPAC4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(-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)3-1-2-21-11(22)5(3)12(18,19)20/h1-2H,(H,21,22)
InChIKeyBGQFHVUXIOTQHT-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.33
Rot. Bonds1

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

4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 133092175) has the molecular formula C12H3Cl5F3NO and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID133092175
Molecular FormulaC12H3Cl5F3NO
Molecular Weight411.42 g/mol
Exact Mass408.86
IUPAC Name4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(-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)3-1-2-21-11(22)5(3)12(18,19)20/h1-2H,(H,21,22)
InChIKeyBGQFHVUXIOTQHT-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one
CID 118804928
2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)-1H-pyridin-4-one
CID 118816522
3-fluoro-4-(2,4,5-trichlorophenyl)-1H-pyridin-2-one
CID 133091299
3-fluoro-5-(2,4,5-trichlorophenyl)-1H-pyridin-2-one
CID 133091300
5-fluoro-4-(2,4,5-trichlorophenyl)-1H-pyridin-2-one
CID 133091303
3-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133091408
3-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133091409
4-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 133091411
4-(2,4,5-trichlorophenyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133091412
5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 133091414
3-fluoro-4-(2,3,5-trichlorophenyl)-1H-pyridin-2-one
CID 133091811
3-fluoro-4-(2,3,6-trichlorophenyl)-1H-pyridin-2-one
CID 133091812

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one (CID 133092175) is 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1C(F)(F)F.
What is the InChIKey of 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is BGQFHVUXIOTQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5F3NO/c13-6-4(7(14)9(16)10(17)8(6)15)3-1-2-21-11(22)5(3)12(18,19)20/h1-2H,(H,21,22).
What are the key properties of 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-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 4-(2,3,4,5,6-pentachlorophenyl)-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 133092175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).