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

C41H34F12IN9O6 — CID 159787213

IUPAC1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide
SMILESCC1=CCC=N1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.FC(F)(F)c1ccccc1.I.O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F3N2O4.C7H5F3.C5H7N.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;8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16;8-7(9,10)6-4-2-1-3-5-6;1-5-3-2-4-6-5;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;1-5H;3-4H,2H2,1H3;1H
InChIKeyHOWOLTBJCLGXMJ-UHFFFAOYSA-N
MW1103.66 g/mol
LogP13.10
Rot. Bonds5

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

1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide (PubChem CID 159787213) has the molecular formula C41H34F12IN9O6 and a molecular weight of 1103.66 g/mol. Its IUPAC name is 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide.

Molecular Properties

Compound Name1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide
PubChem CID159787213
Molecular FormulaC41H34F12IN9O6
Molecular Weight1103.66 g/mol
Exact Mass1103.15
IUPAC Name1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide
SMILESCC1=CCC=N1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.FC(F)(F)c1ccccc1.I.O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F3N2O4.C7H5F3.C5H7N.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;8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16;8-7(9,10)6-4-2-1-3-5-6;1-5-3-2-4-6-5;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;1-5H;3-4H,2H2,1H3;1H
InChIKeyHOWOLTBJCLGXMJ-UHFFFAOYSA-N
XLogP13.10
TPSA203.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.66
LogP ≤ 513.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

4-methyl-1-(3-nitro-5-(trifluoromethyl)phenyl)-1H-imidazole
CID 17748206
Ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
CID 143370864
Ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
CID 143371198
4-Methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;propane
CID 143371203
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 157288150
1,3-dinitro-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
CID 157379598
1,3-dinitro-5-(trifluoromethyl)benzene;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;triiodide;hydroiodide
CID 157451669
Sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
CID 158147175
N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine
CID 158750735
1-fluoro-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;hydroiodide
CID 158821097
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
Sodium;2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;carbanide;3-fluoro-5-(trifluoromethyl)aniline;methane;4-methylimidazol-1-ide;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular hydrogen;palladium;hydroiodide
CID 159885089

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide?
The IUPAC name of 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide (CID 159787213) is 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide.
What is the SMILES notation for 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide?
The canonical SMILES for 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide is CC1=CCC=N1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.FC(F)(F)c1ccccc1.I.O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide?
The InChIKey is HOWOLTBJCLGXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F3N2O4.C7H5F3.C5H7N.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;8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16;8-7(9,10)6-4-2-1-3-5-6;1-5-3-2-4-6-5;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;1-5H;3-4H,2H2,1H3;1H.
What are the key properties of 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide?
1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide has a molecular weight of 1103.66 g/mol, XLogP of 13.10, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;trifluoromethylbenzene;hydroiodide is sourced from PubChem (CID 159787213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).