020
概要
| 表記: | N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline |
| 組成式: | C12 H9 F3 N2 O3 |
| 電荷: | 0 |
| 化学式量: | 286.207 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline |
| OpenEye OEToolkits | 1.5.0 | N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2occc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | [O-][N+](=O)c1cc(ccc1NCc2occc2)C(F)(F)F |
| SMILES | CACTVS | 3.341 | [O-][N+](=O)c1cc(ccc1NCc2occc2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h1-6,16H,7H2 |
| InChIKey | InChI | 1.03 | RLLQMCBJNDRXGR-UHFFFAOYSA-N |
