Acetate → 2-(4-(Trifluoromethyl)phenyl)isonicotinonitrile

HRID 662355Notes

Reaction equation

HRID 662355 reaction equation
[C:10](=[O:11])([O-:12])[O-:13].[C:69]([O-:70])(=[O:71])[CH3:72].[C:74]([O-:75])(=[O:76])[CH3:77].[CH:29]1([P:30]([CH:31]2[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36]2)[c:37]2[cH:38][cH:39][cH:40][cH:41][c:42]2-[c:43]2[c:44]([CH:45]([CH3:46])[CH3:47])[cH:48][c:49]([CH:50]([CH3:51])[CH3:52])[cH:53][c:54]2[CH:55]([CH3:56])[CH3:57])[CH2:58][CH2:59][CH2:60][CH2:61][CH2:62]1.[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6]([C:8]#[N:9])[cH:7]1.[Cs+:14].[Cs+:15].[F:16][C:17]([c:18]1[cH:19][cH:20][c:21]([B:24]([OH:25])[OH:26])[cH:22][cH:23]1)([F:27])[F:28].[O:63]1[CH2:64][CH2:65][O:66][CH2:67][CH2:68]1.[Pd+2:73]>>[c:2]1(-[c:21]2[cH:20][cH:19][c:18]([C:17]([F:16])([F:27])[F:28])[cH:23][cH:22]2)[n:3][cH:4][cH:5][c:6]([C:8]#[N:9])[cH:7]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 5686382-Chloro-4-cyanopyridineHCID 27343894-(Trifluoromethyl)phenylboronic acidHCID 111557942-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenyl

Product 1

HCID 668323802-(4-(Trifluoromethyl)phenyl)isonicotinonitrile

Sources & evidence

ORD record
ord-bc8990ad5bdb4a2cbe1056c0c6a65f05
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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