Bicarbonate Ion → 2-Methyl-5-n-propyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]aniline

HRID 1147166Notes

Reaction equation

HRID 1147166 reaction equation
[C:23](=[O:24])([O-:25])[OH:26].[CH2:1]([CH2:2][CH3:3])[c:4]1[cH:5][cH:6][c:7]([CH3:11])[c:8]([NH2:9])[cH:10]1.[CH2:41]([N+:42]([CH2:43][CH2:44][CH2:45][CH3:46])([CH2:47][CH2:48][CH2:49][CH3:50])[CH2:51][CH2:52][CH2:53][CH3:54])[CH2:55][CH2:56][CH3:57].[CH3:58][CH2:59][CH2:60][CH2:61][CH2:62][CH3:63].[CH3:65][O:66][C:67]([CH3:68])([CH3:69])[CH3:70].[F:12][C:13]([C:14]([C:15]([F:16])([F:17])[F:18])([F:19])[I:20])([F:21])[F:22].[Na+:27].[Na+:34].[Na+:35].[OH2:64].[S:28]([S:29]([O-:30])=[O:31])([O-:32])=[O:33].[S:36]([O-:37])([OH:38])(=[O:39])=[O:40]>>[CH2:1]([CH2:2][CH3:3])[c:4]1[c:5]([C:14]([C:13]([F:12])([F:21])[F:22])([C:15]([F:16])([F:17])[F:18])[F:19])[cH:6][c:7]([CH3:11])[c:8]([NH2:9])[cH:10]1

Participants

11

Reactant 10

HCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 962WaterHCID 1086DithioniteHCID 8058HexaneHCID 15413tert-Butyl methyl etherHCID 16028TetrabutylammoniumHCID 33978Perfluoroisopropyl iodideHCID 61778Sulfate, hydrogenHCID 197982782-Methyl-5-propylaniline

Product 1

HCID 866298542-Methyl-5-n-propyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]aniline

Sources & evidence

ORD record
ord-ff33de453f9947a0a9deba0c468f5853
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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