WHD
概要
| 表記: | 4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile |
| 組成式: | C15 H13 F N2 |
| 電荷: | 0 |
| 化学式量: | 240.276 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-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile |
| OpenEye OEToolkits | 2.0.7 | 4-[[(4-fluorophenyl)methylamino]methyl]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 | N#Cc2ccc(CNCc1ccc(cc1)F)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C15H13FN2/c16-15-7-5-14(6-8-15)11-18-10-13-3-1-12(9-17)2-4-13/h1-8,18H,10-11H2 |
| InChIKey | InChI | 1.03 | DLXXWXOFLPDGAD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(CNCc2ccc(cc2)C#N)cc1 |
| SMILES | CACTVS | 3.385 | Fc1ccc(CNCc2ccc(cc2)C#N)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CNCc2ccc(cc2)F)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CNCc2ccc(cc2)F)C#N |
