WJ3
概要
| 表記: | 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol |
| 組成式: | C9 H4 Cl2 F6 O2 |
| 電荷: | 0 |
| 化学式量: | 329.023 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 | 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol |
| OpenEye OEToolkits | 2.0.7 | 2,6-bis(chloranyl)-4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenol |
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 | Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C9H4Cl2F6O2/c10-4-1-3(2-5(11)6(4)18)7(19,8(12,13)14)9(15,16)17/h1-2,18-19H |
| InChIKey | InChI | 1.06 | GNDUHMGWXSDQOT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F)O |
