ED0
概要
| 表記: | 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile |
| 組成式: | C16 H12 F3 N3 |
| 電荷: | 0 |
| 化学式量: | 303.282 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 4-[[2-(trifluoromethyl)phenyl]amino]-1,3-dihydroisoindole-2-carbonitrile |
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 | 12.01 | FC(F)(F)c1ccccc1Nc1cccc2CN(Cc21)C#N |
| InChI | InChI | 1.03 | InChI=1S/C16H12F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-7,21H,8-9H2 |
| InChIKey | InChI | 1.03 | CLAZWTDTANKWLV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccccc1Nc2cccc3CN(Cc23)C#N |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccccc1Nc2cccc3CN(Cc23)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(F)(F)F)Nc2cccc3c2CN(C3)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(F)(F)F)Nc2cccc3c2CN(C3)C#N |
