FJ1
概要
| 表記: | 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one |
| 組成式: | C10 H11 F3 N2 O |
| 電荷: | 0 |
| 化学式量: | 232.202 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 | 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one |
| OpenEye OEToolkits | 1.7.6 | 6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydro-1H-indazol-4-one |
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)c2nnc1c2C(=O)CC(C1)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15) |
| InChIKey | InChI | 1.03 | OFQAFLDKWBQAJI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F |
| SMILES | CACTVS | 3.370 | CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C |
