3AE
概要
| 表記: | 4-(trifluoromethyl)benzoic acid |
| 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 | 4-(trifluoromethyl)benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 4-(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)c1ccc(C(=O)O)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) |
| InChIKey | InChI | 1.03 | SWKPKONEIZGROQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)O)C(F)(F)F |
