Bromide ion → 1-[3-(Trifluoromethyl)phenyl]-1,4-diazepane

반응식

[Br-:25].[C:1]([O:2][C:3](=[O:4])[N:8]1[CH2:9][CH2:10][N:11]([c:15]2[cH:16][c:17]([C:21]([F:22])([F:23])[F:24])[cH:18][cH:19][cH:20]2)[CH2:12][CH2:13][CH2:14]1)([CH3:5])([CH3:6])[CH3:7].[K+:26]>>[NH:8]1[CH2:9][CH2:10][N:11]([c:15]2[cH:16][c:17]([C:21]([F:22])([F:23])[F:24])[cH:18][cH:19][cH:20]2)[CH2:12][CH2:13][CH2:14]1

참가 물질

반응물 3

HCID 259Bromide ion

HCID 813Potassium Cation

HCID 693651424-(3-Trifluoromethyl-phenyl)-[1,4]diazepane-1-carboxylic acid tert-butyl ester

생성물 1

HCID 151247971-[3-(Trifluoromethyl)phenyl]-1,4-diazepane

출처 및 근거

ORD 기록: ord-71c43d985b0b4e88870c562117bdd25d
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

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