2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole

C₁₁H₇BrF₃N₃O₂ — CID 171530562

About 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole

2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole (PubChem CID 171530562) has the molecular formula C₁₁H₇BrF₃N₃O₂ and a molecular weight of 350.09 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole.

Molecular Properties

• Compound Name: 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole
• PubChem CID: 171530562
• Molecular Formula: C₁₁H₇BrF₃N₃O₂
• Molecular Weight: 350.09 g/mol
• Exact Mass: 348.97
• IUPAC Name: 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole
• SMILES: Cn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H7BrF3N3O2/c1-17-5-9(11(13,14)15)16-10(17)7-3-2-6(12)4-8(7)18(19)20/h2-5H,1H3
• InChIKey: OKEOWTSWERVXTH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 60.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.09
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole?

The IUPAC name of 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole (CID 171530562) is 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole.

What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole?

The canonical SMILES for 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole is Cn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1[N+](=O)[O-].

What is the InChIKey of 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole?

The InChIKey is OKEOWTSWERVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O2/c1-17-5-9(11(13,14)15)16-10(17)7-3-2-6(12)4-8(7)18(19)20/h2-5H,1H3.

What are the key properties of 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole?

2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole has a molecular weight of 350.09 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 171530562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171530562 — identifiers, structure, computed properties (public domain)

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