JKZ
概要
表記: | 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one |
組成式: | C9 H8 F3 N O |
電荷: | 0 |
化学式量: | 203.161 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-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one |
OpenEye OEToolkits | 1.7.0 | 4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one |
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)C=1C2=C(NC(=O)C=1)CCC2 |
SMILES_CANONICAL | CACTVS | 3.370 | FC(F)(F)C1=CC(=O)NC2=C1CCC2 |
SMILES | CACTVS | 3.370 | FC(F)(F)C1=CC(=O)NC2=C1CCC2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1CC2=C(C1)NC(=O)C=C2C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.0 | C1CC2=C(C1)NC(=O)C=C2C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C9H8F3NO/c10-9(11,12)6-4-8(14)13-7-3-1-2-5(6)7/h4H,1-3H2,(H,13,14) |
InChIKey | InChI | 1.03 | GSJGKNLMGQIWJH-UHFFFAOYSA-N |