Water → 2-(3,3-Dimethylbut-1-ynyl)-5-fluoro-4-nitroaniline

HRID 298953Notes

Reaction equation

HRID 298953 reaction equation
[Br:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]([F:12])[c:7]([N+:9](=[O:10])[O-:11])[cH:8]1.[CH3:13][C:14]([C:15]#[CH:16])([CH3:17])[CH3:18].[CH3:19][CH2:20][N:21]([CH2:22][CH3:23])[CH2:24][CH3:25].[CH3:26][c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1.[Cu:34][I:35].[OH2:33].[Pd:36]([Cl:37])[Cl:38].[c:39]1([P:40]([c:41]2[cH:42][cH:43][cH:44][cH:45][cH:46]2)[c:47]2[cH:48][cH:49][cH:50][cH:51][cH:52]2)[cH:53][cH:54][cH:55][cH:56][cH:57]1.[c:58]1([P:59]([c:60]2[cH:61][cH:62][cH:63][cH:64][cH:65]2)[c:66]2[cH:67][cH:68][cH:69][cH:70][cH:71]2)[cH:72][cH:73][cH:74][cH:75][cH:76]1>>[c:2]1([C:16]#[C:15][C:14]([CH3:13])([CH3:17])[CH3:18])[c:3]([NH2:4])[cH:5][c:6]([F:12])[c:7]([N+:9](=[O:10])[O-:11])[cH:8]1

Participants

9

Reactant 8

HCID 962WaterHCID 1140TolueneHCID 8471TriethylamineHCID 11776Triphenylphosphine2×HCID 135123,3-Dimethyl-1-butyneHCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 574885132-Bromo-5-fluoro-4-nitroaniline

Product 1

HCID 591291952-(3,3-Dimethylbut-1-ynyl)-5-fluoro-4-nitroaniline

Sources & evidence

ORD record
ord-296e39ba89bd42a487b1f659d6d1fe6a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

Loading…