(5Z)-5-[(3,5-Difluoro-4-hydroxyphenyl)methylene]-3,5-dihydro-2-methyl-3-(2,2,...
C13H9F5N2O2
1539318-36-9 Copyright (C) 2025 ACS
 22 23  0  0  0  0  0  0  0  0999 V2000
    7.9695    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    8.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    7.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    7.7904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    4.9767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    3.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5895    2.6674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    6.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    4.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    6.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <cas.rn>
1539318-36-9

> <ca.index.name>
4H-Imidazol-4-one, 5-[(3,5-difluoro-4-hydroxyphenyl)methylene]-3,5-dihydro-2-methyl-3-(2,2,2-trifluoroethyl)-, (5Z)-

> <molecular.formula>
C13H9F5N2O2

> <smiles.canonical>
O=C1C(N=C(N1CC(F)(F)F)C)=CC2=CC(F)=C(O)C(F)=C2

> <smiles.isomeric>
C(=C\1/C(=O)N(CC(F)(F)F)C(C)=N1)\C2=CC(F)=C(O)C(F)=C2

> <molecular.weight>
320.22

> <boiling.point.predicted>
327.893±52.00 °C    Press: 760.00 Torr

> <density.predicted>
1.497±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
6.618±0.40    Most Acidic Temp: 25 °C

$$$$
