LE0
概要
| 表記: | {[3-(trifluoromethyl)phenyl]methyl}propanedioic acid |
| 組成式: | C11 H9 F3 O4 |
| 電荷: | 0 |
| 化学式量: | 262.182 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-(trifluoromethyl)phenyl]methyl}propanedioic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioic acid |
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)c1cccc(CC(C(=O)O)C(=O)O)c1 |
| InChI | InChI | 1.03 | InChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18) |
| InChIKey | InChI | 1.03 | XSRNMILKEJWHAP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C(Cc1cccc(c1)C(F)(F)F)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C(Cc1cccc(c1)C(F)(F)F)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)(F)F)CC(C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)(F)F)CC(C(=O)O)C(=O)O |
