WDI
概要
| 表記: | (1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one |
| 組成式: | C13 H11 F3 O2 |
| 電荷: | 0 |
| 化学式量: | 256.22 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 | (1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one |
| OpenEye OEToolkits | 2.0.7 | (5~{S})-3-oxidanyl-5-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one |
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(cc1)C1CC(O)=CC(=O)C1 |
| InChI | InChI | 1.06 | InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | GBQFDYLJNZTZOS-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1=CC(=O)C[C@H](C1)c2ccc(cc2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC1=CC(=O)C[CH](C1)c2ccc(cc2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@H]2CC(=CC(=O)C2)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CC(=CC(=O)C2)O)C(F)(F)F |
