HRID172062

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID2756712

1-biphenyl-3-yl-piperazine

C16H18N2

结构：O=C(NCC(F)(F)F)C1(CCCCBr)c2ccccc2-c2ccccc21

HCID10526437

9-(4-Bromobutyl)-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C20H19BrF3NO

PRODUCTS

生成物

结构：O=C(NCC(F)(F)F)C1(CCCCN2CCN(c3cccc(-c4ccccc4)c3)CC2)c2ccccc2-c2ccccc21

HCID9894614

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-723d37ad67f84463b6514cd733f2177b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:47](=[O:48])([O-:49])[O-:50].[CH3:53][C:54]#[N:55].[ClH:1].[ClH:2].[F:21][C:22]([CH2:23][NH:24][C:25](=[O:26])[C:27]1([CH2:40][CH2:41][CH2:42][CH2:43][Br:44])[c:28]2[cH:29][cH:30][cH:31][cH:32][c:33]2-[c:34]2[cH:35][cH:36][cH:37][cH:38][c:39]21)([F:45])[F:46].[K+:51].[K+:52].[OH2:56].[c:3]1(-[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:4][c:5]([N:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[cH:6][cH:7][cH:8]1>>[c:3]1(-[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:4][c:5]([N:9]2[CH2:10][CH2:11][N:12]([CH2:43][CH2:42][CH2:41][CH2:40][C:27]3([C:25]([NH:24][CH2:23][C:22]([F:21])([F:45])[F:46])=[O:26])[c:28]4[cH:29][cH:30][cH:31][cH:32][c:33]4-[c:34]4[cH:35][cH:36][cH:37][cH:38][c:39]43)[CH2:13][CH2:14]2)[cH:6][cH:7][cH:8]1