Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![Ethyl 3-oxo-3-{[3-(trifluoromethyl)phenyl]amino}propanoate 分子结构式](/api/mol/3651864/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
- InChIKey
- RGKJEXJPPBPVBQ-UHFFFAOYSA-N
- 分子式
- C12H12F3NO3
- 平均分子量
- 275.22 g/mol
- 单同位素质量
- 275.07692773
COMPUTED
结构计算性质
- XLogP
- 3.5
- 极性表面积
- 55.4 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 5
- 重原子
- 19
- 形式电荷
- 0
- 复杂度
- 331
ALIASES
名称与别名
ethyl 3-oxo-3-{[3-(trifluoromethyl)phenyl]amino}propanoateethyl 3-oxo-3-([3-(trifluoromethyl)phenyl]amino}propanoateEthyl 3-oxo-3-{[3-(trifluoromethyl)phenyl}amino]propanoate15386-86-4SCHEMBL333191DB-297469Ethyl 3-oxo-3-{[3-(trifluoromethyl)-phenyl]amino}propanoate
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08097629B2
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uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08097629B2
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uspto-grants-2011_11 · 10.6084/m9.figshare.5104873.v1 · US08063073B2
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uspto-grants-2011_11 · 10.6084/m9.figshare.5104873.v1 · US08063073B2
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uspto-grants-2011_08 · 10.6084/m9.figshare.5104873.v1 · US07998984B2
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uspto-grants-2011_08 · 10.6084/m9.figshare.5104873.v1 · US07998984B2
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