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

C₁₂H₅Cl₃F₃NO — CID 118816068

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

2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 118816068) has the molecular formula C₁₂H₅Cl₃F₃NO and a molecular weight of 342.53 g/mol. Its IUPAC name is 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

• Compound Name: 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
• PubChem CID: 118816068
• Molecular Formula: C₁₂H₅Cl₃F₃NO
• Molecular Weight: 342.53 g/mol
• Exact Mass: 340.94
• IUPAC Name: 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one
• SMILES: O=c1cc[nH]c(-c2cc(Cl)cc(Cl)c2Cl)c1C(F)(F)F
• InChI: InChI=1S/C12H5Cl3F3NO/c13-5-3-6(10(15)7(14)4-5)11-9(12(16,17)18)8(20)1-2-19-11/h1-4H,(H,19,20)
• InChIKey: NBDFFIRXVJJHMG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 32.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one?

The IUPAC name of 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one (CID 118816068) is 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one.

What is the SMILES notation for 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one?

The canonical SMILES for 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one is O=c1cc[nH]c(-c2cc(Cl)cc(Cl)c2Cl)c1C(F)(F)F.

What is the InChIKey of 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one?

The InChIKey is NBDFFIRXVJJHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3F3NO/c13-5-3-6(10(15)7(14)4-5)11-9(12(16,17)18)8(20)1-2-19-11/h1-4H,(H,19,20).

What are the key properties of 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one?

2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-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 2-(2,3,5-trichlorophenyl)-3-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118816068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118816068 — identifiers, structure, computed properties (public domain)

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