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4-[2-硫代-3-(4-羟丁基)-4,4-二甲基-5-氧代咪唑烷-1-基]-2-三氟甲基苯腈 | 155180-53-3

4-[2-硫代-3-(4-羟丁基)-4,4-二甲基-5-氧代咪唑烷-1-基]-2-三氟甲基苯腈
4-4,4-Dimethyl-3-(4-hydroxybutyl)-5-oxo-2-thioxo-1-imidazolidinyl-2-(trifluoromethyl)benzonitrile
155180-53-3
C17H18F3N3O2S
385.4039
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:4-[2-硫代-3-(4-羟丁基)-4,4-二甲基-5-氧代咪唑烷-1-基]-2-三氟甲基苯腈结构式
197655
名称和标识符
MDL MFCD00925775
InChIKey FIDNKDVRTLFETI-UHFFFAOYSA-N
Inchi 1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
SMILES S=C1N(C2C([H])=C([H])C(C#N)=C(C(F)(F)F)C=2[H])C(C(C([H])([H])[H])(C([H])([H])[H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H])=O
别名信息
- 中文别名 -
  • 2-氯-4-溴苯腈
  • 4-[3-(4-羟基丁基)-4,4-二甲基-5-氧代-2-硫氧代咪唑啉-1-基]-2-(三氟甲基)苯甲腈
  • 4-[2-硫代-3-(4-羟丁基)-4,4-二甲基-5-氧代咪唑烷-1-基]-2-三氟甲基苯腈
  • 4-[4,4-二甲基-3-(4-羟基丁基)-5-氧代-2-硫代-1-咪唑烷基]-2-(三氟甲基)苯甲腈
- 英文别名 -
  • 4-(3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
  • 4-[3-(4-HYDROXYBUTYL)-4,4-DIMETHYL-5-OXO-2-THIOXOIMIDAZOLIDIN-1-YL]-2-(TRIFLUOROMETHYL)BENZONITRILE
  • Benzonitrile,4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluorom...
  • Benzonitrile,4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)-
  • RU 59063
  • 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
  • 4-[4,4-Dimethyl-3-(4-hydroxybutyl)-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile
  • AK134187
  • Benzonitrile, 4-(3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)-
  • Benzonitrile, 4-[3-(4-hydroxybutyl)-4,
  • 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
  • BDBM50091400
  • 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile
  • AMY20328
  • DS-4755
  • 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-trifluoromethylbenzonitrile
  • 4-(4,4-DIMETHYL-3-(4-OXIDANYLBUTYL)-5-OXIDANYLIDENE-2-SULFANYLIDENE-IMIDAZOLIDIN-1-YL)-2-(TRIFLUOROMETHYL)BENZENECARBONITRILE
  • CHEMBL331820
  • 4-(4,4-dimethyl 3-(4-hydroxybutyl)-5-oxo 2-thioxo-1-imidazolidinyl) 2-(trifluoromethyl) benzonitile
  • FT-0739125
  • 155180-53-3
  • RU-59063
  • C17H18F3N3O2S
  • DTXSID50165850
  • Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)-
  • RU59063
  • 4-(3-(4-Hydroxybutyl)-4 pound not4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
  • UNII-3LRS7FXN3G
  • 4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-5-oxo-2-thioxo-imidazolidin-1-yl]-2-trifluoromethyl-benzonitrile
  • AKOS016845838
  • MFCD00925775
  • 3LRS7FXN3G
  • SCHEMBL1714908
  • 4-(4,4-dimethyl 3-(4-hydroxybutyl)-5-oxo 2-thioxo-1-imidazolidinyl) 2-(trifluoromethyl) benzonitrile
  • SY008557
  • 4-(4,4-Dimethyl-3-(4-hydroxybutyl)-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
物化性质
实验特性
LogP 3.06458
PSA 99.66000
折射率 1.593
沸点 499.6°C at 760 mmHg
熔点 No data available
蒸气压 0.0±1.3 mmHg at 25°C
闪点 255.9℃
溶解度 Insuluble (3.0E-3 g/L) (25 ºC),
颜色与性状 No data avaiable
密度 1.41±0.1 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量 385.10700
氢键供体数量 1
氢键受体数量 7
可旋转化学键数量 5
同位素质量 385.107
重原子数量 26
复杂度 614
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 2.7
拓扑分子极性表面积 99.7
专业数据库参考
PubChemId 197655
参考资料
Beilstein H191137
4-[2-硫代-3-(4-羟丁基)-4,4-二甲基-5-氧代咪唑烷-1-基]-2-三氟甲基苯腈推荐生产厂家
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