About [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide
[4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide (PubChem CID 162603089) has the molecular formula C22H21BrF3N7O2
and a molecular weight of 552.36 g/mol. Its IUPAC name is [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide.
Molecular Properties
| Compound Name | [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide |
|---|
| PubChem CID | 162603089 |
|---|
| Molecular Formula | C22H21BrF3N7O2 |
|---|
| Molecular Weight | 552.36 g/mol |
|---|
| Exact Mass | 551.09 |
|---|
| IUPAC Name | [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide |
|---|
| SMILES | CCC(C)N(C#N)CN(CCC#N)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C(F)(F)F)cc1 |
|---|
| InChI | InChI=1S/C22H21BrF3N7O2/c1-3-15(2)32(13-28)14-31(10-4-9-27)17-7-5-16(6-8-17)29-30-21-19(22(24,25)26)11-18(33(34)35)12-20(21)23/h5-8,11-12,15H,3-4,10,14H2,1-2H3/b30-29+ |
|---|
| InChIKey | NNORMGFBUDFJIF-QVIHXGFCSA-N |
|---|
| XLogP | 7.05 |
|---|
| TPSA | 121.92 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 552.36 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'} |
|---|
Analyze [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide?
The IUPAC name of [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide (CID 162603089) is [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide.
What is the SMILES notation for [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide?
The canonical SMILES for [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide is CCC(C)N(C#N)CN(CCC#N)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide?
The InChIKey is NNORMGFBUDFJIF-QVIHXGFCSA-N. The full InChI is InChI=1S/C22H21BrF3N7O2/c1-3-15(2)32(13-28)14-31(10-4-9-27)17-7-5-16(6-8-17)29-30-21-19(22(24,25)26)11-18(33(34)35)12-20(21)23/h5-8,11-12,15H,3-4,10,14H2,1-2H3/b30-29+.
What are the key properties of [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide?
[4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide has a molecular weight of 552.36 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]diazenyl]-N-(2-cyanoethyl)anilino]methyl-butan-2-ylcyanamide is sourced from PubChem (CID 162603089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).