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

C38H47F9IN9O4 — CID 162174677

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

methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide (PubChem CID 162174677) has the molecular formula C38H47F9IN9O4 and a molecular weight of 991.74 g/mol. Its IUPAC name is methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide.

Molecular Properties

• Compound Name: methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide
• PubChem CID: 162174677
• Molecular Formula: C38H47F9IN9O4
• Molecular Weight: 991.74 g/mol
• Exact Mass: 991.27
• IUPAC Name: methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide
• SMILES: C.C.C.C.Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.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
• InChI: InChI=1S/C11H8F3N3O2.C11H10F3N3.C8H6F3NO2.C4H6N2.4CH4.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;1-5-2-6(8(9,10)11)4-7(3-5)12(13)14;1-4-2-5-3-6-4;;;;;/h2-6H,1H3;2-6H,15H2,1H3;2-4H,1H3;2-3H,1H3,(H,5,6);4*1H4;1H
• InChIKey: NMOBSIGFMUQGFY-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 176.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.74
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide (CID 162174677) is methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide.

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

The canonical SMILES for methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide is C.C.C.C.Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.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.

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

The InChIKey is NMOBSIGFMUQGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C11H10F3N3.C8H6F3NO2.C4H6N2.4CH4.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;1-5-2-6(8(9,10)11)4-7(3-5)12(13)14;1-4-2-5-3-6-4;;;;;/h2-6H,1H3;2-6H,15H2,1H3;2-4H,1H3;2-3H,1H3,(H,5,6);4*1H4;1H.

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

methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide has a molecular weight of 991.74 g/mol, XLogP of 12.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;1-methyl-3-nitro-5-(trifluoromethyl)benzene;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;hydroiodide is sourced from PubChem (CID 162174677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).