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
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 |