J5M
概要
| 表記: | N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide |
| 組成式: | C12 H10 F3 N O |
| 電荷: | 0 |
| 化学式量: | 241.209 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 | N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]ethanamide |
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 | CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 |
| InChI | InChI | 1.03 | InChI=1S/C12H10F3NO/c1-9(17)16-7-3-5-10-4-2-6-11(8-10)12(13,14)15/h2,4,6,8H,7H2,1H3,(H,16,17) |
| InChIKey | InChI | 1.03 | UYLIEUNFURJQLH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCC#Cc1cccc(c1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(=O)NCC#Cc1cccc(c1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)NCC#Cc1cccc(c1)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NCC#Cc1cccc(c1)C(F)(F)F |
