DJC
概要
表記: | 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal |
組成式: | C16 H12 F4 O |
電荷: | 0 |
化学式量: | 296.259 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 | 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal |
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/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2 |
InChIKey | InChI | 1.03 | XUJWNTWFPWMSEV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F |
SMILES | CACTVS | 3.385 | Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F |