9ZF
概要
| 表記: | 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea |
| 組成式: | C17 H19 F3 N2 O |
| 電荷: | 0 |
| 化学式量: | 324.341 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-[(1R,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-2-yl]-N'-(2,3,4-trifluorophenyl)urea |
| OpenEye OEToolkits | 2.0.6 | 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea |
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 | C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4CC(C2)CC3C4 |
| InChI | InChI | 1.03 | InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)/t8-,9+,10-,11+,16- |
| InChIKey | InChI | 1.03 | FRRHMLGKNPFRKT-QBQNSPBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |
| SMILES | CACTVS | 3.385 | Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F |
