A1EDH
Summary
| Name: | 3-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]oxy]-2-chloranyl-6-nitro-aniline |
| Formula: | C13 H7 Cl F2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 344.655 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]oxy]-2-chloranyl-6-nitro-aniline |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H7ClF2N2O5/c14-11-9(4-2-7(12(11)17)18(19)20)21-6-1-3-8-10(5-6)23-13(15,16)22-8/h1-5H,17H2 |
| InChIKey | InChI | 1.06 | YWWZLVPEVZGYJK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1c(Cl)c(Oc2ccc3OC(F)(F)Oc3c2)ccc1[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | Nc1c(Cl)c(Oc2ccc3OC(F)(F)Oc3c2)ccc1[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Oc3ccc(c(c3Cl)N)[N+](=O)[O-])OC(O2)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Oc3ccc(c(c3Cl)N)[N+](=O)[O-])OC(O2)(F)F |
