2B2
概要
| 表記: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide |
| 組成式: | C14 H13 F3 N2 O S |
| 電荷: | 0 |
| 化学式量: | 314.326 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-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide |
| OpenEye OEToolkits | 1.7.6 | 4-(2-methyl-1,3-thiazol-4-yl)-N-[3,3,3-tris(fluoranyl)propyl]benzamide |
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)CCNC(=O)c2ccc(c1nc(sc1)C)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H13F3N2OS/c1-9-19-12(8-21-9)10-2-4-11(5-3-10)13(20)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20) |
| InChIKey | InChI | 1.03 | SVHPYKNJXNVSQN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F |
