TJ0
概要
表記: | 4-[2-(trifluoromethyl)benzoyl]piperazin-2-one |
組成式: | C12 H11 F3 N2 O2 |
電荷: | 0 |
化学式量: | 272.223 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-[2-(trifluoromethyl)benzoyl]piperazin-2-one |
OpenEye OEToolkits | 2.0.7 | 4-[2-(trifluoromethyl)phenyl]carbonylpiperazin-2-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 | O=C1CN(CCN1)C(=O)c1ccccc1C(F)(F)F |
InChI | InChI | 1.06 | InChI=1S/C12H11F3N2O2/c13-12(14,15)9-4-2-1-3-8(9)11(19)17-6-5-16-10(18)7-17/h1-4H,5-7H2,(H,16,18) |
InChIKey | InChI | 1.06 | JQOVYBILMPXMLQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccccc1C(=O)N2CCNC(=O)C2 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1ccccc1C(=O)N2CCNC(=O)C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)N2CCNC(=O)C2)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)N2CCNC(=O)C2)C(F)(F)F |