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

C36H39F9N10O6 — CID 157379598

IUPAC1,3-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
SMILESC.C.C.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.O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F3N2O4.C4H6N2.3CH4/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;1-4-2-5-3-6-4;;;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;2-3H,1H3,(H,5,6);3*1H4
InChIKeyBKSJTLABEBNOEE-UHFFFAOYSA-N
MW878.75 g/mol
LogP11.04
Rot. Bonds5

About 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

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 (PubChem CID 157379598) has the molecular formula C36H39F9N10O6 and a molecular weight of 878.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID157379598
Molecular FormulaC36H39F9N10O6
Molecular Weight878.75 g/mol
Exact Mass878.29
IUPAC Name1,3-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
SMILESC.C.C.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.O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F3N2O4.C4H6N2.3CH4/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;1-4-2-5-3-6-4;;;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;2-3H,1H3,(H,5,6);3*1H4
InChIKeyBKSJTLABEBNOEE-UHFFFAOYSA-N
XLogP11.04
TPSA219.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.75
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 149674824
2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 150338616
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole
CID 151524757
2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 151620789
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;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
1-fluoro-3-isocyano-5-(trifluoromethyl)benzene;1-[3-isocyano-5-(trifluoromethyl)phenyl]-4-methylimidazole;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide;hydroiodide
CID 158491992
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
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
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 160005274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.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.O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is BKSJTLABEBNOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F3N2O4.C4H6N2.3CH4/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;1-4-2-5-3-6-4;;;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;2-3H,1H3,(H,5,6);3*1H4.
What are the key properties of 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?
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 has a molecular weight of 878.75 g/mol, XLogP of 11.04, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157379598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).