About 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole
3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole (PubChem CID 158212560) has the molecular formula C27H19Br2F6N4+
and a molecular weight of 673.27 g/mol. Its IUPAC name is 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole.
Molecular Properties
| Compound Name | 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole |
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| PubChem CID | 158212560 |
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| Molecular Formula | C27H19Br2F6N4+ |
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| Molecular Weight | 673.27 g/mol |
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| Exact Mass | 670.99 |
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| IUPAC Name | 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole |
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| SMILES | FC(F)(F)c1c[n+](Cc2ccccc2)c(-c2ccc(Br)cc2)[nH]1.FC(F)(F)c1cnc(-c2ccc(Br)cc2)[nH]1 |
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| InChI | InChI=1S/C17H12BrF3N2.C10H6BrF3N2/c18-14-8-6-13(7-9-14)16-22-15(17(19,20)21)11-23(16)10-12-4-2-1-3-5-12;11-7-3-1-6(2-4-7)9-15-5-8(16-9)10(12,13)14/h1-9,11H,10H2;1-5H,(H,15,16)/p+1 |
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| InChIKey | SCKHTFCANVUARC-UHFFFAOYSA-O |
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| XLogP | 8.66 |
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| TPSA | 48.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 673.27 |
| LogP ≤ 5 | 8.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole (CID 158212560) is 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole is FC(F)(F)c1c[n+](Cc2ccccc2)c(-c2ccc(Br)cc2)[nH]1.FC(F)(F)c1cnc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole?
The InChIKey is SCKHTFCANVUARC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12BrF3N2.C10H6BrF3N2/c18-14-8-6-13(7-9-14)16-22-15(17(19,20)21)11-23(16)10-12-4-2-1-3-5-12;11-7-3-1-6(2-4-7)9-15-5-8(16-9)10(12,13)14/h1-9,11H,10H2;1-5H,(H,15,16)/p+1.
What are the key properties of 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole?
3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole has a molecular weight of 673.27 g/mol, XLogP of 8.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 158212560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).