W14
概要
表記: | 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol |
組成式: | C11 H10 F3 N O2 |
電荷: | 0 |
化学式量: | 245.198 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 | 2,2,2-trifluoro-1-(7-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone |
OpenEye OEToolkits | 1.7.0 | 2,2,2-trifluoro-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone |
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)C(=O)N2Cc1c(ccc(O)c1)CC2 |
SMILES_CANONICAL | CACTVS | 3.370 | Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F |
SMILES | CACTVS | 3.370 | Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1O)CN(CC2)C(=O)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1O)CN(CC2)C(=O)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-1-2-9(16)5-8(7)6-15/h1-2,5,16H,3-4,6H2 |
InChIKey | InChI | 1.03 | OZASZYYBDFCSHO-UHFFFAOYSA-N |