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

C23H26BrF6IN6 — CID 160818808

IUPAC3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
SMILESC.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3.C7H5BrF3N.C4H6N2.CH4.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;;/h2-6H,15H2,1H3;1-3H,12H2;2-3H,1H3,(H,5,6);1H4;1H
InChIKeyTZCOIVOIVDXPLQ-UHFFFAOYSA-N
MW707.30 g/mol
LogP7.80
Rot. Bonds1

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

3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide (PubChem CID 160818808) has the molecular formula C23H26BrF6IN6 and a molecular weight of 707.30 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
PubChem CID160818808
Molecular FormulaC23H26BrF6IN6
Molecular Weight707.30 g/mol
Exact Mass706.04
IUPAC Name3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
SMILESC.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3.C7H5BrF3N.C4H6N2.CH4.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;;/h2-6H,15H2,1H3;1-3H,12H2;2-3H,1H3,(H,5,6);1H4;1H
InChIKeyTZCOIVOIVDXPLQ-UHFFFAOYSA-N
XLogP7.80
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.30
LogP ≤ 57.80
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
4-bromo-N-[4-[(2-butylimidazo[4,5-b]pyridin-4-yl)methyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11642397
3-(5-methyl-1H-imidazol-3-ium-3-yl)-5-(trifluoromethyl)aniline
CID 52202895
N'-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 57593638
Nilotinib Impurity 71
CID 59431283
3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 59728104
1-[3-Bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;ethane
CID 144882968
N-benzyl-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
CID 153989437
3-Bromo-5-(trifluoromethyl)aniline;3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)aniline
CID 155352055
3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole
CID 158212560
3-bromo-5-(trifluoromethyl)aniline;3-(4,5-dimethylimidazol-1-yl)-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;molecular iodine;triiodide;hydroiodide
CID 158416332
3-bromo-5-(trifluoromethyl)aniline;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;molecular iodine;triiodide;hydroiodide
CID 158436203

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?
The IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide (CID 160818808) is 3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide is C.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cnc[nH]1.I.Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?
The InChIKey is TZCOIVOIVDXPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C7H5BrF3N.C4H6N2.CH4.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;;/h2-6H,15H2,1H3;1-3H,12H2;2-3H,1H3,(H,5,6);1H4;1H.
What are the key properties of 3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide?
3-bromo-5-(trifluoromethyl)aniline;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide has a molecular weight of 707.30 g/mol, XLogP of 7.80, 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;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide is sourced from PubChem (CID 160818808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).