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

C40H43Br2F15IN7NaO2Pd- — CID 159885089

IUPACsodium;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
SMILESC.C.C.Cc1c[n-]cn1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Fc1ccc(Br)c(C(F)(F)F)c1.I.Nc1cc(F)cc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br.[CH3-].[H][H].[Na+].[Pd]
InChIInChI=1S/C11H10F3N3.C7H2BrF4NO2.C7H3BrF4.C7H5F4N.C4H5N2.3CH4.CH3.HI.Na.Pd.H2/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-6-4(7(10,11)12)1-3(9)2-5(6)13(14)15;8-6-2-1-4(9)3-5(6)7(10,11)12;8-5-1-4(7(9,10)11)2-6(12)3-5;1-4-2-5-3-6-4;;;;;;;;/h2-6H,15H2,1H3;1-2H;1-3H;1-3H,12H2;2-3H,1H3;3*1H4;1H3;1H;;;1H/q;;;;-1;;;;-1;;+1;;
InChIKeyWXTCUIPNDGANEA-UHFFFAOYSA-N
MW1354.92 g/mol
LogP12.90
Rot. Bonds2

About 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

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 (PubChem CID 159885089) has the molecular formula C40H43Br2F15IN7NaO2Pd- and a molecular weight of 1354.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID159885089
Molecular FormulaC40H43Br2F15IN7NaO2Pd-
Molecular Weight1354.92 g/mol
Exact Mass1351.96
IUPAC Namesodium;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
SMILESC.C.C.Cc1c[n-]cn1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Fc1ccc(Br)c(C(F)(F)F)c1.I.Nc1cc(F)cc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br.[CH3-].[H][H].[Na+].[Pd]
InChIInChI=1S/C11H10F3N3.C7H2BrF4NO2.C7H3BrF4.C7H5F4N.C4H5N2.3CH4.CH3.HI.Na.Pd.H2/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-6-4(7(10,11)12)1-3(9)2-5(6)13(14)15;8-6-2-1-4(9)3-5(6)7(10,11)12;8-5-1-4(7(9,10)11)2-6(12)3-5;1-4-2-5-3-6-4;;;;;;;;/h2-6H,15H2,1H3;1-2H;1-3H;1-3H,12H2;2-3H,1H3;3*1H4;1H3;1H;;;1H/q;;;;-1;;;;-1;;+1;;
InChIKeyWXTCUIPNDGANEA-UHFFFAOYSA-N
XLogP12.90
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.92
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

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
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
1-bromo-3-nitro-5-(trifluoromethyl)benzene;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 160126268
2-Bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-fluoro-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
CID 160292027
Bis(2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene);3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
CID 160613238
2-bromo-5-fluoro-1-nitro-3-(trifluoromethyl)benzene;1-bromo-4-fluoro-2-(trifluoromethyl)benzene;3-fluoro-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;hydroiodide
CID 161311833
1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide
CID 161617465
1-bromo-3-nitro-5-(trifluoromethyl)benzene;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole;5-methyl-3H-pyrrole;1-nitro-3-(trifluoromethyl)benzene;trifluoromethylbenzene;hydroiodide
CID 162236557
1-Bromo-3-(bromomethyl)-5-nitrobenzene;1-bromo-3-methyl-5-nitrobenzene;1-[(3-bromo-5-nitrophenyl)methyl]-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]aniline;1-methyl-4-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperazine
CID 160193870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.Cc1c[n-]cn1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Fc1ccc(Br)c(C(F)(F)F)c1.I.Nc1cc(F)cc(C(F)(F)F)c1.O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1Br.[CH3-].[H][H].[Na+].[Pd].
What is the InChIKey of 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?
The InChIKey is WXTCUIPNDGANEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C7H2BrF4NO2.C7H3BrF4.C7H5F4N.C4H5N2.3CH4.CH3.HI.Na.Pd.H2/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-6-4(7(10,11)12)1-3(9)2-5(6)13(14)15;8-6-2-1-4(9)3-5(6)7(10,11)12;8-5-1-4(7(9,10)11)2-6(12)3-5;1-4-2-5-3-6-4;;;;;;;;/h2-6H,15H2,1H3;1-2H;1-3H;1-3H,12H2;2-3H,1H3;3*1H4;1H3;1H;;;1H/q;;;;-1;;;;-1;;+1;;.
What are the key properties of 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?
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 has a molecular weight of 1354.92 g/mol, XLogP of 12.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159885089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).