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2,3,4,5,6-Pentafluorophenyl 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate 分子结构式
HCID58962849

2,3,4,5,6-Pentafluorophenyl 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate

(2,3,4,5,6-pentafluorophenyl) 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylate

C19H9BrF6N2O3507.2 g/mol
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IDENTITY

结构与身份

标准SMILES
Cn1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(Nc2ccc(Br)cc2F)cc1=O
InChIKey
JXJMLLDGSGWCTP-UHFFFAOYSA-N
分子式
C19H9BrF6N2O3
平均分子量
507.2 g/mol
单同位素质量
505.97007

COMPUTED

结构计算性质

已同步
XLogP
4.6
极性表面积
58.6 Ų
氢键供体
1
氢键受体
10
可旋转键
5
重原子
31
形式电荷
0
复杂度
768

ALIASES

名称与别名

共 3 条
SCHEMBL5623182JXJMLLDGSGWCTP-UHFFFAOYSA-N2,3,4,5,6-pentafluorophenyl 4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate

REACTIONS

参与反应

4 条
HRID 831290 反应方程式

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID 917753 反应方程式

uspto-grants-2007_09 · 10.6084/m9.figshare.5104873.v1 · US07273877B2

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HRID 917754 反应方程式

uspto-grants-2007_09 · 10.6084/m9.figshare.5104873.v1 · US07273877B2

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HRID 2152577 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

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