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

C41H36BrF12IN10O6 — CID 159224495

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

1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide (PubChem CID 159224495) has the molecular formula C41H36BrF12IN10O6 and a molecular weight of 1199.59 g/mol. Its IUPAC name is 1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide.

Molecular Properties

• Compound Name: 1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide
• PubChem CID: 159224495
• Molecular Formula: C41H36BrF12IN10O6
• Molecular Weight: 1199.59 g/mol
• Exact Mass: 1198.09
• IUPAC Name: 1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide
• SMILES: C.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.O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1.O=[N+]([O-])c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3BrF3NO2.C7H4F3NO2.C4H6N2.CH4.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;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14;8-7(9,10)5-2-1-3-6(4-5)11(12)13;1-4-2-5-3-6-4;;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;1-4H;2-3H,1H3,(H,5,6);1H4;1H
• InChIKey: VTMDDRZOKJBALQ-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 219.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.59
LogP ≤ 5	13.85
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-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide?

The IUPAC name of 1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide (CID 159224495) is 1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide.

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

The canonical SMILES for 1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide is C.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.O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1.O=[N+]([O-])c1cccc(C(F)(F)F)c1.

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

The InChIKey is VTMDDRZOKJBALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3BrF3NO2.C7H4F3NO2.C4H6N2.CH4.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;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14;8-7(9,10)5-2-1-3-6(4-5)11(12)13;1-4-2-5-3-6-4;;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;1-4H;2-3H,1H3,(H,5,6);1H4;1H.

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

1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide has a molecular weight of 1199.59 g/mol, XLogP of 13.85, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-nitro-5-(trifluoromethyl)benzene;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;1-nitro-3-(trifluoromethyl)benzene;hydroiodide is sourced from PubChem (CID 159224495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).