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

C12H5Cl3F3NO — CID 133092421

IUPAC3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H5Cl3F3NO/c13-5-3-7(14)10(8(15)4-5)9-6(12(16,17)18)1-2-19-11(9)20/h1-4H,(H,19,20)
InChIKeyKISZQSWXVBERNM-UHFFFAOYSA-N
MW342.53 g/mol
LogP5.02
Rot. Bonds1

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

3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 133092421) has the molecular formula C12H5Cl3F3NO and a molecular weight of 342.53 g/mol. Its IUPAC name is 3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID133092421
Molecular FormulaC12H5Cl3F3NO
Molecular Weight342.53 g/mol
Exact Mass340.94
IUPAC Name3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H5Cl3F3NO/c13-5-3-7(14)10(8(15)4-5)9-6(12(16,17)18)1-2-19-11(9)20/h1-4H,(H,19,20)
InChIKeyKISZQSWXVBERNM-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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one (CID 133092421) is 3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]ccc(C(F)(F)F)c1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is KISZQSWXVBERNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3F3NO/c13-5-3-7(14)10(8(15)4-5)9-6(12(16,17)18)1-2-19-11(9)20/h1-4H,(H,19,20).
What are the key properties of 3-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one?
3-(2,4,6-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-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 133092421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).