A1IL1
Summary
| Name: | N~1~-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine |
| Formula: | C9 H10 F3 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 249.19 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N~1~-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1ccc(NCCN)c(c1)[N+]([O-])=O |
| InChI | InChI | 1.06 | InChI=1S/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2 |
| InChIKey | InChI | 1.06 | ZKBIYCKAMFKCNV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCNc1ccc(cc1[N+]([O-])=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | NCCNc1ccc(cc1[N+]([O-])=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCCN |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCCN |
