1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide

C33H28F9I4N10O6- — CID 157451669

About 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide

1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide (PubChem CID 157451669) has the molecular formula C33H28F9I4N10O6- and a molecular weight of 1339.25 g/mol. Its IUPAC name is 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide.

Molecular Properties

• Compound Name: 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide
• PubChem CID: 157451669
• Molecular Formula: C33H28F9I4N10O6-
• Molecular Weight: 1339.25 g/mol
• Exact Mass: 1338.82
• IUPAC Name: 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide
• SMILES: Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.I[I-]I.O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
• InChI: InChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F3N2O4.C4H6N2.I3.HI/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16;1-4-2-5-3-6-4;1-3-2;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;2-3H,1H3,(H,5,6);;1H/q;;;;-1
• InChIKey: XRLGWJOXFHWKIH-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 219.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.25
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide?

The IUPAC name of 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide (CID 157451669) is 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide.

What is the SMILES notation for 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide?

The canonical SMILES for 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.I[I-]I.O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.

What is the InChIKey of 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide?

The InChIKey is XRLGWJOXFHWKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F3N2O4.C4H6N2.I3.HI/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16;1-4-2-5-3-6-4;1-3-2;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;2-3H,1H3,(H,5,6);;1H/q;;;;-1;.

What are the key properties of 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide?

1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide has a molecular weight of 1339.25 g/mol, XLogP of 8.52, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide is sourced from PubChem (CID 157451669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).