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

C35H36F10IN9O4 — CID 160649910

IUPAC1-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
SMILESC.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.I.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F4NO2.C4H6N2.2CH4.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;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14;1-4-2-5-3-6-4;;;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;2-3H,1H3,(H,5,6);2*1H4;1H
InChIKeyHBJNEDIRAGAPCF-UHFFFAOYSA-N
MW963.62 g/mol
LogP11.25
Rot. Bonds4

About 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

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 (PubChem CID 160649910) has the molecular formula C35H36F10IN9O4 and a molecular weight of 963.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160649910
Molecular FormulaC35H36F10IN9O4
Molecular Weight963.62 g/mol
Exact Mass963.18
IUPAC Name1-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
SMILESC.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.I.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F4NO2.C4H6N2.2CH4.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;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14;1-4-2-5-3-6-4;;;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;2-3H,1H3,(H,5,6);2*1H4;1H
InChIKeyHBJNEDIRAGAPCF-UHFFFAOYSA-N
XLogP11.25
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.62
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 160649910) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.I.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is HBJNEDIRAGAPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.C11H10F3N3.C7H3F4NO2.C4H6N2.2CH4.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;8-5-1-4(7(9,10)11)2-6(3-5)12(13)14;1-4-2-5-3-6-4;;;/h2-6H,1H3;2-6H,15H2,1H3;1-3H;2-3H,1H3,(H,5,6);2*1H4;1H.
What are the key properties of 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?
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 has a molecular weight of 963.62 g/mol, XLogP of 11.25, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160649910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).