bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

C31H34Br2CuF9IN7 — CID 161406902

About bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline (PubChem CID 161406902) has the molecular formula C31H34Br2CuF9IN7 and a molecular weight of 1025.90 g/mol. Its IUPAC name is bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
• PubChem CID: 161406902
• Molecular Formula: C31H34Br2CuF9IN7
• Molecular Weight: 1025.90 g/mol
• Exact Mass: 1022.94
• IUPAC Name: bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
• SMILES: C.C.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.Nc1cc(Br)cc(C(F)(F)F)c1.Nc1cc(Br)cc(C(F)(F)F)c1.[Cu]I
• InChI: InChI=1S/C11H10F3N3.2C7H5BrF3N.C4H6N2.2CH4.Cu.HI/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;2*8-5-1-4(7(9,10)11)2-6(12)3-5;1-4-2-5-3-6-4;;;;/h2-6H,15H2,1H3;2*1-3H,12H2;2-3H,1H3,(H,5,6);2*1H4;;1H/q;;;;;;+1;/p-1
• InChIKey: VUYQMMBQPKGGJG-UHFFFAOYSA-M
• XLogP: 11.76
• TPSA: 124.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.90
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?

The IUPAC name of bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline (CID 161406902) is bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline.

What is the SMILES notation for bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?

The canonical SMILES for bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline is C.C.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.Nc1cc(Br)cc(C(F)(F)F)c1.Nc1cc(Br)cc(C(F)(F)F)c1.[Cu]I.

What is the InChIKey of bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?

The InChIKey is VUYQMMBQPKGGJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F3N3.2C7H5BrF3N.C4H6N2.2CH4.Cu.HI/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;2*8-5-1-4(7(9,10)11)2-6(12)3-5;1-4-2-5-3-6-4;;;;/h2-6H,15H2,1H3;2*1-3H,12H2;2-3H,1H3,(H,5,6);2*1H4;;1H/q;;;;;;+1;/p-1.

What are the key properties of bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?

bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline has a molecular weight of 1025.90 g/mol, XLogP of 11.76, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-bromo-5-(trifluoromethyl)aniline);iodocopper;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 161406902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).