3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide

C22H22BrF6I6N6- — CID 158436203

IUPAC3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.II.I[I-]I.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3.C7H5BrF3N.C4H6N2.I3.I2.HI/c1-7-5-17(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(12)3-5;1-4-2-5-3-6-4;1-3-2;1-2;/h2-6H,15H2,1H3;1-3H,12H2;2-3H,1H3,(H,5,6);;;1H/q;;;-1;;
InChIKeyGQSQBRQUWRXEEB-UHFFFAOYSA-N
MW1325.78 g/mol
LogP7.71
Rot. Bonds1

About 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide

3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide (PubChem CID 158436203) has the molecular formula C22H22BrF6I6N6- and a molecular weight of 1325.78 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide
PubChem CID158436203
Molecular FormulaC22H22BrF6I6N6-
Molecular Weight1325.78 g/mol
Exact Mass1324.53
IUPAC Name3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.II.I[I-]I.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3.C7H5BrF3N.C4H6N2.I3.I2.HI/c1-7-5-17(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(12)3-5;1-4-2-5-3-6-4;1-3-2;1-2;/h2-6H,15H2,1H3;1-3H,12H2;2-3H,1H3,(H,5,6);;;1H/q;;;-1;;
InChIKeyGQSQBRQUWRXEEB-UHFFFAOYSA-N
XLogP7.71
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001325.78
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline
CID 24948650
3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 59728104
3-Bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline
CID 155352055
3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide
CID 158416332
1-bromo-3-fluoro-5-(trifluoromethyl)benzene;1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;triiodide;hydroiodide
CID 158721917
3-Bromo-5-(trifluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
CID 158894098
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-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;hydroiodide
CID 159295980
3-bromo-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-5-(trifluoromethyl)aniline
CID 159366619
1-bromo-3-fluoro-5-(trifluoromethyl)benzene;1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;triiodide;hydroiodide
CID 159616033
1,3-dibromo-5-(trifluoromethyl)benzene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole
CID 160091062
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide (CID 158436203) is 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.II.I[I-]I.Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide?
The InChIKey is GQSQBRQUWRXEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C7H5BrF3N.C4H6N2.I3.I2.HI/c1-7-5-17(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(12)3-5;1-4-2-5-3-6-4;1-3-2;1-2;/h2-6H,15H2,1H3;1-3H,12H2;2-3H,1H3,(H,5,6);;;1H/q;;;-1;;.
What are the key properties of 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide?
3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide has a molecular weight of 1325.78 g/mol, XLogP of 7.71, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 158436203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).