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

C23H24BrF6I6N6- — CID 158416332

IUPAC3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide
SMILESCc1cnc[nH]1.Cc1ncn(-c2cc(N)cc(C(F)(F)F)c2)c1C.I.II.I[I-]I.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3.C7H5BrF3N.C4H6N2.I3.I2.HI/c1-7-8(2)18(6-17-7)11-4-9(12(13,14)15)3-10(16)5-11;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;/h3-6H,16H2,1-2H3;1-3H,12H2;2-3H,1H3,(H,5,6);;;1H/q;;;-1;;
InChIKeyDFJCCWAVHTXYFT-UHFFFAOYSA-N
MW1339.80 g/mol
LogP8.02
Rot. Bonds1

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

3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide (PubChem CID 158416332) has the molecular formula C23H24BrF6I6N6- and a molecular weight of 1339.80 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide
PubChem CID158416332
Molecular FormulaC23H24BrF6I6N6-
Molecular Weight1339.80 g/mol
Exact Mass1338.54
IUPAC Name3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide
SMILESCc1cnc[nH]1.Cc1ncn(-c2cc(N)cc(C(F)(F)F)c2)c1C.I.II.I[I-]I.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3.C7H5BrF3N.C4H6N2.I3.I2.HI/c1-7-8(2)18(6-17-7)11-4-9(12(13,14)15)3-10(16)5-11;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;/h3-6H,16H2,1-2H3;1-3H,12H2;2-3H,1H3,(H,5,6);;;1H/q;;;-1;;
InChIKeyDFJCCWAVHTXYFT-UHFFFAOYSA-N
XLogP8.02
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.80
LogP ≤ 58.02
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide (CID 158416332) is 3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide is Cc1cnc[nH]1.Cc1ncn(-c2cc(N)cc(C(F)(F)F)c2)c1C.I.II.I[I-]I.Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide?
The InChIKey is DFJCCWAVHTXYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3.C7H5BrF3N.C4H6N2.I3.I2.HI/c1-7-8(2)18(6-17-7)11-4-9(12(13,14)15)3-10(16)5-11;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;/h3-6H,16H2,1-2H3;1-3H,12H2;2-3H,1H3,(H,5,6);;;1H/q;;;-1;;.
What are the key properties of 3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide?
3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide has a molecular weight of 1339.80 g/mol, XLogP of 8.02, 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;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 158416332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).