YL8
概要
| 表記: | 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole |
| 組成式: | C9 H4 F6 N4 |
| 電荷: | 0 |
| 化学式量: | 282.145 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 | 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole |
| OpenEye OEToolkits | 2.0.7 | 5-[3,5-bis(trifluoromethyl)phenyl]-2~{H}-1,2,3,4-tetrazole |
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)c1cc(cc(c1)c1n[NH]nn1)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C9H4F6N4/c10-8(11,12)5-1-4(7-16-18-19-17-7)2-6(3-5)9(13,14)15/h1-3H,(H,16,17,18,19) |
| InChIKey | InChI | 1.06 | KKJFZIQEWZVVIV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2n[nH]nn2 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2n[nH]nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2n[nH]nn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2n[nH]nn2 |
