ZO1
概要
| 表記: | 3-(trifluoromethyl)benzaldehyde |
| 組成式: | C8 H5 F3 O2 |
| 電荷: | 0 |
| 化学式量: | 190.119 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 | 3-(trifluoromethyl)benzaldehyde |
| OpenEye OEToolkits | 2.0.7 | 3-(trifluoromethyl)benzoic acid |
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)c1cccc(C=O)c1 |
| InChI | InChI | 1.06 | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) |
| InChIKey | InChI | 1.06 | FQXQBFUUVCDIRK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(c1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(c1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)(F)F)C(=O)O |
