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

C12H3Cl5F3NO — CID 133092172

IUPAC3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5F3NO/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(18,19)20)1-2-21-11(4)22/h1-2H,(H,21,22)
InChIKeyUVGJMVYXIZMMQI-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.33
Rot. Bonds1

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

3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 133092172) has the molecular formula C12H3Cl5F3NO and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID133092172
Molecular FormulaC12H3Cl5F3NO
Molecular Weight411.42 g/mol
Exact Mass408.86
IUPAC Name3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5F3NO/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(18,19)20)1-2-21-11(4)22/h1-2H,(H,21,22)
InChIKeyUVGJMVYXIZMMQI-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

3-(2,3,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133091817
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 88671034
2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid
CID 133092135
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
3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
CID 58460048
3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridin-2-amine
CID 134618434
2-iodo-3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)pyridine
CID 134620489
4,7-bis(trifluoromethyl)isoindole-1,3-dione
CID 2317893
3-chloro-4-(difluoromethyl)-1H-pyridin-2-one
CID 130095415
7-chloro-4-(trifluoromethyl)-1H-indole-2,3-dione
CID 16787437

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one (CID 133092172) is 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is UVGJMVYXIZMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5F3NO/c13-6-5(7(14)9(16)10(17)8(6)15)4-3(12(18,19)20)1-2-21-11(4)22/h1-2H,(H,21,22).
What are the key properties of 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
3-(2,3,4,5,6-pentachlorophenyl)-4-(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 3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 133092172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).