1OQ
概要
表記: | (2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile |
組成式: | C14 H8 F4 N2 |
電荷: | 0 |
化学式量: | 280.22 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 | (2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile |
OpenEye OEToolkits | 1.7.6 | (2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile |
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)c1nc(ccc1)C(C#N)c2ccc(F)cc2 |
InChI | InChI | 1.03 | InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H/t11-/m0/s1 |
InChIKey | InChI | 1.03 | DXQNDKQUHKVTTC-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Fc1ccc(cc1)[C@H](C#N)c2cccc(n2)C(F)(F)F |
SMILES | CACTVS | 3.370 | Fc1ccc(cc1)[CH](C#N)c2cccc(n2)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(nc(c1)C(F)(F)F)[C@@H](C#N)c2ccc(cc2)F |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(nc(c1)C(F)(F)F)C(C#N)c2ccc(cc2)F |