About (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine
(Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine (PubChem CID 70689634) has the molecular formula C21H11BrCl2F3N3O6
and a molecular weight of 609.14 g/mol. Its IUPAC name is (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine.
Molecular Properties
| Compound Name | (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine |
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| PubChem CID | 70689634 |
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| Molecular Formula | C21H11BrCl2F3N3O6 |
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| Molecular Weight | 609.14 g/mol |
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| Exact Mass | 606.92 |
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| IUPAC Name | (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine |
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| SMILES | O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Br)cc1/C=N\OCc1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C21H11BrCl2F3N3O6/c22-14-2-4-19(12(5-14)9-28-35-10-11-1-3-15(23)8-16(11)24)36-20-17(29(31)32)6-13(21(25,26)27)7-18(20)30(33)34/h1-9H,10H2/b28-9- |
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| InChIKey | MRTQKGWRZQFITQ-BMWVXGTQSA-N |
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| XLogP | 7.93 |
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| TPSA | 117.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.14 |
| LogP ≤ 5 | 7.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The IUPAC name of (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine (CID 70689634) is (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine.
What is the SMILES notation for (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The canonical SMILES for (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Br)cc1/C=N\OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
The InChIKey is MRTQKGWRZQFITQ-BMWVXGTQSA-N. The full InChI is InChI=1S/C21H11BrCl2F3N3O6/c22-14-2-4-19(12(5-14)9-28-35-10-11-1-3-15(23)8-16(11)24)36-20-17(29(31)32)6-13(21(25,26)27)7-18(20)30(33)34/h1-9H,10H2/b28-9-.
What are the key properties of (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine?
(Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine has a molecular weight of 609.14 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2,4-dichlorophenyl)methoxy]methanimine is sourced from PubChem (CID 70689634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).