018
概要
| 表記: | 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline |
| 組成式: | C12 H9 F3 N2 O2 S |
| 電荷: | 0 |
| 化学式量: | 302.272 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 | 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline |
| OpenEye OEToolkits | 1.5.0 | 2-nitro-N-(thiophen-3-ylmethyl)-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)NCc2ccsc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | [O-][N+](=O)c1cc(ccc1NCc2cscc2)C(F)(F)F |
| SMILES | CACTVS | 3.341 | [O-][N+](=O)c1cc(ccc1NCc2cscc2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCc2ccsc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCc2ccsc2 |
| InChI | InChI | 1.03 | InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2 |
| InChIKey | InChI | 1.03 | NGKHDSWSPXFWOE-UHFFFAOYSA-N |
