iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide

C39H34ClF6I4N8O6- — CID 160668399

IUPACiodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide
SMILESCI.Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-].Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(C(F)(F)F)c2)cn1.I[I-]I
InChIInChI=1S/C19H15F3N4O3.C11H10F3N3.C8H6ClNO3.CH3I.I3/c1-11-3-4-13(5-17(11)26(28)29)18(27)24-15-6-14(19(20,21)22)7-16(8-15)25-9-12(2)23-10-25;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-5-2-3-6(8(9)11)4-7(5)10(12)13;1-2;1-3-2/h3-10H,1-2H3,(H,24,27);2-6H,15H2,1H3;2-4H,1H3;1H3;/q;;;;-1
InChIKeyLVBISFJFKHOYAZ-UHFFFAOYSA-N
MW1367.81 g/mol
LogP9.56
Rot. Bonds7

About iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide

iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide (PubChem CID 160668399) has the molecular formula C39H34ClF6I4N8O6- and a molecular weight of 1367.81 g/mol. Its IUPAC name is iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide.

Molecular Properties

Compound Nameiodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide
PubChem CID160668399
Molecular FormulaC39H34ClF6I4N8O6-
Molecular Weight1367.81 g/mol
Exact Mass1366.84
IUPAC Nameiodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide
SMILESCI.Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-].Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(C(F)(F)F)c2)cn1.I[I-]I
InChIInChI=1S/C19H15F3N4O3.C11H10F3N3.C8H6ClNO3.CH3I.I3/c1-11-3-4-13(5-17(11)26(28)29)18(27)24-15-6-14(19(20,21)22)7-16(8-15)25-9-12(2)23-10-25;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-5-2-3-6(8(9)11)4-7(5)10(12)13;1-2;1-3-2/h3-10H,1-2H3,(H,24,27);2-6H,15H2,1H3;2-4H,1H3;1H3;/q;;;;-1
InChIKeyLVBISFJFKHOYAZ-UHFFFAOYSA-N
XLogP9.56
TPSA194.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.81
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide with MolForge

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Related Compounds

N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 145192688
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
4-butyl-3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 165142665
3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 146293313
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 146293329
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxamide
CID 165142502
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide
CID 67494132
3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037612
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68852194
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
CID 58366979

Frequently Asked Questions

What is the IUPAC name of iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide?
The IUPAC name of iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide (CID 160668399) is iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide.
What is the SMILES notation for iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide?
The canonical SMILES for iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide is CI.Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-].Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(C(F)(F)F)c2)cn1.I[I-]I.
What is the InChIKey of iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide?
The InChIKey is LVBISFJFKHOYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3.C11H10F3N3.C8H6ClNO3.CH3I.I3/c1-11-3-4-13(5-17(11)26(28)29)18(27)24-15-6-14(19(20,21)22)7-16(8-15)25-9-12(2)23-10-25;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-5-2-3-6(8(9)11)4-7(5)10(12)13;1-2;1-3-2/h3-10H,1-2H3,(H,24,27);2-6H,15H2,1H3;2-4H,1H3;1H3;/q;;;;-1.
What are the key properties of iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide?
iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide has a molecular weight of 1367.81 g/mol, XLogP of 9.56, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide is sourced from PubChem (CID 160668399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).