861387-36-2 (1-(3,6-双(4-(三氟甲基)苯基)-1,2,4,5-四嗪-1(4H)-基)丙烷-1-酮,1-{3,6-Bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-1(2H)-yl}propan-1-one)

CAS号:
861387-36-2
中文名称:
1-(3,6-双(4-(三氟甲基)苯基)-1,2,4,5-四嗪-1(4H)-基)丙烷-1-酮
英文名称:
1-{3,6-Bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-1(2H)-yl}propan-1-one
分子式:
C19H14F6N4O
分子量:
428.331084728241

1-(3,6-双(4-(三氟甲基)苯基)-1,2,4,5-四嗪-1(4H)-基)丙烷-1-酮(861387-36-2)名称与标识符

名称

中文别名:
1-(3,6-双(4-(三氟甲基)苯基)-1,2,4,5-四嗪-1(4H)-基)丙烷-1-酮;
英文别名:
1-(3,6-Bis(4-(trifluoromethyl)phenyl)-1,2,4,5-tetrazin-1(4h)-yl)propan-1-one;1-[3,6-bis[4-(trifluoromethyl)phenyl]-1H-1,2,4,5-tetrazin-2-yl]propan-1-one;1-propionyl-3,6-bis(4-trifluoromethyl-phenyl)-1,2-dihydro-1,2,4,5-tetrazine;1-propionyl-3,6-bis(4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine;1-{3,6-Bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-1(2H)-yl}propan-1-one;

标识符

InChIKey:
JISLBCHLDBEVNY-UHFFFAOYSA-N
Inchi:
1S/C19H14F6N4O/c1-2-15(30)29-17(12-5-9-14(10-6-12)19(23,24)25)27-26-16(28-29)11-3-7-13(8-4-11)18(20,21)22/h3-10H,2H2,1H3,(H,26,28)
SMILES:
FC(C1C=CC(=CC=1)C1=NN=C(C2C=CC(C(F)(F)F)=CC=2)NN1C(CC)=O)(F)F

1-(3,6-双(4-(三氟甲基)苯基)-1,2,4,5-四嗪-1(4H)-基)丙烷-1-酮(861387-36-2)物化性质

计算特性

  • 氢键供体数量 : 1
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 3
  • 重原子数量 : 30
  • 复杂度 : 686
  • 拓扑分子极性表面积 : 57.1