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

C36H26Br2F15IN7NaO2 — CID 158147175

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

sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide (PubChem CID 158147175) has the molecular formula C36H26Br2F15IN7NaO2 and a molecular weight of 1183.32 g/mol. Its IUPAC name is sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide.

Molecular Properties

• Compound Name: sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
• PubChem CID: 158147175
• Molecular Formula: C36H26Br2F15IN7NaO2
• Molecular Weight: 1183.32 g/mol
• Exact Mass: 1180.92
• IUPAC Name: sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
• SMILES: Cc1c[n-]cn1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Fc1ccc(Br)c(C(F)(F)F)c1.I.Nc1cc(F)cc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br.[Na+]
• InChI: InChI=1S/C11H10F3N3.C7H2BrF4NO2.C7H3BrF4.C7H5F4N.C4H5N2.HI.Na/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-6-4(7(10,11)12)1-3(9)2-5(6)13(14)15;8-6-2-1-4(9)3-5(6)7(10,11)12;8-5-1-4(7(9,10)11)2-6(12)3-5;1-4-2-5-3-6-4;;/h2-6H,15H2,1H3;1-2H;1-3H;1-3H,12H2;2-3H,1H3;1H;/q;;;;-1;;+1
• InChIKey: BKBWAVUWWNGWPN-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 139.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.32
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
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 sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?

The IUPAC name of sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide (CID 158147175) is sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide.

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

The canonical SMILES for sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide is Cc1c[n-]cn1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Fc1ccc(Br)c(C(F)(F)F)c1.I.Nc1cc(F)cc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br.[Na+].

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

The InChIKey is BKBWAVUWWNGWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C7H2BrF4NO2.C7H3BrF4.C7H5F4N.C4H5N2.HI.Na/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-6-4(7(10,11)12)1-3(9)2-5(6)13(14)15;8-6-2-1-4(9)3-5(6)7(10,11)12;8-5-1-4(7(9,10)11)2-6(12)3-5;1-4-2-5-3-6-4;;/h2-6H,15H2,1H3;1-2H;1-3H;1-3H,12H2;2-3H,1H3;1H;/q;;;;-1;;+1.

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

sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide has a molecular weight of 1183.32 g/mol, XLogP of 10.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide is sourced from PubChem (CID 158147175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).