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

C37H28Br2F15IN6O2 — CID 161311833

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

2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide (PubChem CID 161311833) has the molecular formula C37H28Br2F15IN6O2 and a molecular weight of 1160.35 g/mol. Its IUPAC name is 2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide.

Molecular Properties

• Compound Name: 2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide
• PubChem CID: 161311833
• Molecular Formula: C37H28Br2F15IN6O2
• Molecular Weight: 1160.35 g/mol
• Exact Mass: 1157.94
• IUPAC Name: 2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide
• SMILES: CC1=CCC=N1.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
• InChI: InChI=1S/C11H10F3N3.C7H2BrF4NO2.C7H3BrF4.C7H5F4N.C5H7N.HI/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;1-5-3-2-4-6-5;/h2-6H,15H2,1H3;1-2H;1-3H;1-3H,12H2;3-4H,2H2,1H3;1H
• InChIKey: NTEXFGXLYHFRGS-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 125.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.35
LogP ≤ 5	14.31
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 2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide?

The IUPAC name of 2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide (CID 161311833) is 2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide.

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

The canonical SMILES for 2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide is CC1=CCC=N1.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.

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

The InChIKey is NTEXFGXLYHFRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C7H2BrF4NO2.C7H3BrF4.C7H5F4N.C5H7N.HI/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;1-5-3-2-4-6-5;/h2-6H,15H2,1H3;1-2H;1-3H;1-3H,12H2;3-4H,2H2,1H3;1H.

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

2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide has a molecular weight of 1160.35 g/mol, XLogP of 14.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide is sourced from PubChem (CID 161311833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).