M7I
概要
| 表記: | 5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione |
| 組成式: | C13 H11 F3 N2 O2 |
| 電荷: | 0 |
| 化学式量: | 284.234 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 | 5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione |
| OpenEye OEToolkits | 2.0.7 | 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione |
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 | O=C1NC(CCc2ccc(cc2)C(F)(F)F)=CNC1=O |
| InChI | InChI | 1.03 | InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20) |
| InChIKey | InChI | 1.03 | YIASGIMSIFVHQL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccc(CCC2=CNC(=O)C(=O)N2)cc1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(CCC2=CNC(=O)C(=O)N2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCC2=CNC(=O)C(=O)N2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCC2=CNC(=O)C(=O)N2)C(F)(F)F |
