查数据/反应详情

HRID675550

反应详情

EQUATION

反应方程式

HRID 675550 的结构方程式

REACTANTS

反应物

2

结构：N#Cc1ccc(N)cc1C(F)(F)F

4-Amino-2-(trifluoromethyl)benzonitrile

C8H5F3N2

结构：CC(C)(CC(O)(C=O)C(F)(F)F)c1ccccc1

未命名化合物

PRODUCTS

生成物

1

结构：CC(C)(CC(O)(C=Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F)c1ccccc1

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-08862efa32f44b8eb002dee1a38851e5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:19](#[N:20])[c:21]1[c:22]([C:28]([F:29])([F:30])[F:31])[cH:23][c:24]([NH2:25])[cH:26][cH:27]1.[OH:1][C:2]([CH:3]=[O:4])([CH2:5][C:6]([CH3:7])([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[CH3:14])[C:15]([F:16])([F:17])[F:18]>>[OH:1][C:2]([CH:3]=[N:25][c:24]1[cH:23][c:22]([C:28]([F:29])([F:30])[F:31])[c:21]([C:19]#[N:20])[cH:27][cH:26]1)([CH2:5][C:6]([CH3:7])([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[CH3:14])[C:15]([F:16])([F:17])[F:18]

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