E8Y
概要
| 表記: | 4-[3-(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-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 4-[[3-(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)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N |
| InChI | InChI | 1.03 | InChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2 |
| InChIKey | InChI | 1.03 | YMCWQMXCTIOSFB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1cccc(Nc2cccc3CN(Cc23)C#N)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Nc2cccc3c2CN(C3)C#N)C(F)(F)F |
