About 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole
4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole (PubChem CID 160633510) has the molecular formula C19H18Br2F6N4O2
and a molecular weight of 608.18 g/mol. Its IUPAC name is 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole.
Molecular Properties
| Compound Name | 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole |
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| PubChem CID | 160633510 |
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| Molecular Formula | C19H18Br2F6N4O2 |
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| Molecular Weight | 608.18 g/mol |
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| Exact Mass | 605.97 |
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| IUPAC Name | 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole |
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| SMILES | FC(F)(F)OCCn1cnc2ccc(Br)cc21.Nc1ccc(Br)cc1NCCOC(F)(F)F |
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| InChI | InChI=1S/C10H8BrF3N2O.C9H10BrF3N2O/c11-7-1-2-8-9(5-7)16(6-15-8)3-4-17-10(12,13)14;10-6-1-2-7(14)8(5-6)15-3-4-16-9(11,12)13/h1-2,5-6H,3-4H2;1-2,5,15H,3-4,14H2 |
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| InChIKey | RIFPABLAPDQULR-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 74.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.18 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The IUPAC name of 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole (CID 160633510) is 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole.
What is the SMILES notation for 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The canonical SMILES for 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole is FC(F)(F)OCCn1cnc2ccc(Br)cc21.Nc1ccc(Br)cc1NCCOC(F)(F)F.
What is the InChIKey of 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The InChIKey is RIFPABLAPDQULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O.C9H10BrF3N2O/c11-7-1-2-8-9(5-7)16(6-15-8)3-4-17-10(12,13)14;10-6-1-2-7(14)8(5-6)15-3-4-16-9(11,12)13/h1-2,5-6H,3-4H2;1-2,5,15H,3-4,14H2.
What are the key properties of 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole has a molecular weight of 608.18 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole is sourced from PubChem (CID 160633510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).