6H1
概要
| 表記: | 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol |
| 組成式: | C15 H11 F3 O3 |
| 電荷: | 0 |
| 化学式量: | 296.241 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-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol |
| OpenEye OEToolkits | 2.0.4 | 6-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol |
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 | c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O |
| InChI | InChI | 1.03 | InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2 |
| InChIKey | InChI | 1.03 | CZTARKWMYGFNTE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F |
