S21
概要
| 表記: | 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione |
| 組成式: | C10 H6 F3 N O4 |
| 電荷: | 0 |
| 化学式量: | 261.154 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 | 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione |
| OpenEye OEToolkits | 1.7.0 | 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione |
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 | O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)(F)F)cc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | [O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F |
| SMILES | CACTVS | 3.370 | [O-][N+](=O)c1ccc(cc1)C(=O)CC(=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2 |
| InChIKey | InChI | 1.03 | CDSAMNVLRSHLPN-UHFFFAOYSA-N |
