WK7
概要
| 表記: | 3-fluoro-4-(piperazin-1-yl)benzonitrile |
| 組成式: | C11 H12 F N3 |
| 電荷: | 0 |
| 化学式量: | 205.231 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 | 3-fluoro-4-(piperazin-1-yl)benzonitrile |
| OpenEye OEToolkits | 2.0.7 | 3-fluoranyl-4-piperazin-1-yl-benzenecarbonitrile |
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 | C2N(c1c(F)cc(C#N)cc1)CCNC2 |
| InChI | InChI | 1.03 | InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2 |
| InChIKey | InChI | 1.03 | VMOBEAUQUPPPON-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(ccc1N2CCNCC2)C#N |
| SMILES | CACTVS | 3.385 | Fc1cc(ccc1N2CCNCC2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C#N)F)N2CCNCC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C#N)F)N2CCNCC2 |
