3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide

C20H12BrF5N2O3 — CID 167320450

About 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide

3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 167320450) has the molecular formula C20H12BrF5N2O3 and a molecular weight of 503.22 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 167320450
• Molecular Formula: C20H12BrF5N2O3
• Molecular Weight: 503.22 g/mol
• Exact Mass: 502.00
• IUPAC Name: 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Br)c(F)c1C(=O)Nc1ccc[n+]([O-])c1
• InChI: InChI=1S/C20H12BrF5N2O3/c1-10-7-11(22)4-5-14(10)31-15-8-13(20(24,25)26)17(21)18(23)16(15)19(29)27-12-3-2-6-28(30)9-12/h2-9H,1H3,(H,27,29)
• InChIKey: TUXKVNGRXUXURV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 65.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.22
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide (CID 167320450) is 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Br)c(F)c1C(=O)Nc1ccc[n+]([O-])c1.

What is the InChIKey of 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is TUXKVNGRXUXURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF5N2O3/c1-10-7-11(22)4-5-14(10)31-15-8-13(20(24,25)26)17(21)18(23)16(15)19(29)27-12-3-2-6-28(30)9-12/h2-9H,1H3,(H,27,29).

What are the key properties of 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide?

3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 503.22 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 167320450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).