bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide

C25H15Br2F11IN5O4 — CID 160613238

About bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide

bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide (PubChem CID 160613238) has the molecular formula C25H15Br2F11IN5O4 and a molecular weight of 945.12 g/mol. Its IUPAC name is bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide.

Molecular Properties

• Compound Name: bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
• PubChem CID: 160613238
• Molecular Formula: C25H15Br2F11IN5O4
• Molecular Weight: 945.12 g/mol
• Exact Mass: 942.84
• IUPAC Name: bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
• SMILES: Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.I.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br
• InChI: InChI=1S/C11H10F3N3.2C7H2BrF4NO2.HI/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;2*8-6-4(7(10,11)12)1-3(9)2-5(6)13(14)15;/h2-6H,15H2,1H3;2*1-2H;1H
• InChIKey: BRPVVYZBPVAZBR-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.12
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?

The IUPAC name of bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide (CID 160613238) is bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide.

What is the SMILES notation for bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?

The canonical SMILES for bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.I.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br.

What is the InChIKey of bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?

The InChIKey is BRPVVYZBPVAZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.2C7H2BrF4NO2.HI/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;2*8-6-4(7(10,11)12)1-3(9)2-5(6)13(14)15;/h2-6H,15H2,1H3;2*1-2H;1H.

What are the key properties of bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?

bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide has a molecular weight of 945.12 g/mol, XLogP of 10.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide is sourced from PubChem (CID 160613238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).