HRID2349830

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7972

4-Methylmorpholine

C5H11NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID130500

未命名化合物

HCID2773751

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

C8H3ClF4O2

HCID29792506

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)c1ccc(CN(CCc2ccc(Cl)cc2)C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1

HCID24738248

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4f5f38f56bc642fabbd6fcb77679594b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:16]([CH3:17])([CH3:18])([CH3:19])[c:20]1[cH:21][cH:22][c:23]([CH2:24][NH:25][CH2:26][CH2:27][c:28]2[cH:29][cH:30][c:31]([Cl:34])[cH:32][cH:33]2)[cH:35][cH:36]1.[CH3:61][N:62]1[CH2:63][CH2:64][O:65][CH2:66][CH2:67]1.[Cl:1][c:2]1[c:3]([F:15])[c:4]([C:5](=[O:6])[OH:7])[cH:8][c:9]([C:11]([F:12])([F:13])[F:14])[cH:10]1.[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[OH2:73].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43].[n:44]1([O:45][C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]([CH3:51])[CH3:52])[c:53]2[cH:54][cH:55][cH:56][cH:57][c:58]2[n:59][n:60]1>>[Cl:1][c:2]1[c:3]([F:15])[c:4]([C:5](=[O:7])[N:25]([CH2:24][c:23]2[cH:22][cH:21][c:20]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:36][cH:35]2)[CH2:26][CH2:27][c:28]2[cH:29][cH:30][c:31]([Cl:34])[cH:32][cH:33]2)[cH:8][c:9]([C:11]([F:12])([F:13])[F:14])[cH:10]1