6IO
概要
| 表記: | ~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine |
| 組成式: | C16 H16 F6 N6 |
| 電荷: | 0 |
| 化学式量: | 406.329 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | ~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+ |
| InChIKey | InChI | 1.03 | AWHJAHLJFNFTGF-AOOOYVTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccnc(n3)C(F)(F)F)n1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccnc(n3)C(F)(F)F)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc(nc1NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F |
