K7U
概要
| 表記: | 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine |
| 組成式: | C12 H13 F2 N3 |
| 電荷: | 0 |
| 化学式量: | 237.249 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 | 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 2.0.7 | 6-[3-[3,3-bis(fluoranyl)azetidin-1-yl]prop-1-ynyl]-4-methyl-pyridin-2-amine |
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 | Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1 |
| InChI | InChI | 1.03 | InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16) |
| InChIKey | InChI | 1.03 | OJUWVNWEQOIPOJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(N)nc(c1)C#CCN2CC(F)(F)C2 |
| SMILES | CACTVS | 3.385 | Cc1cc(N)nc(c1)C#CCN2CC(F)(F)C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1)N)C#CCN2CC(C2)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(c1)N)C#CCN2CC(C2)(F)F |
