1Z8
概要
表記: | 4-phenyl-3-(trifluoromethyl)-1H-pyrazole |
組成式: | C10 H7 F3 N2 |
電荷: | 0 |
化学式量: | 212.171 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 | 4-phenyl-3-(trifluoromethyl)-1H-pyrazole |
OpenEye OEToolkits | 1.9.2 | 4-phenyl-3-(trifluoromethyl)-1H-pyrazole |
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)c2nncc2c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C10H7F3N2/c11-10(12,13)9-8(6-14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15) |
InChIKey | InChI | 1.03 | WXEWNBPXLKAGHA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1n[nH]cc1c2ccccc2 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1n[nH]cc1c2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2c[nH]nc2C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2c[nH]nc2C(F)(F)F |