4-(3,3-Difluoro-2,2-dimethyl-1-oxopropyl)-2,3,4,5-tetrahydropyrido[3,4-f]-1,4...
C14H15F2N3O2
2252271-93-3 Copyright (C) 2024 ACS
 21 22  0  0  0  0  0  0  0  0999 V2000
   10.9885    3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1925    4.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    6.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.8393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510    4.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    3.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    5.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <cas.rn>
2252271-93-3

> <cas.index.name>
Pyrido[3,4-f]-1,4-oxazepine-9-carbonitrile, 4-(3,3-difluoro-2,2-dimethyl-1-oxopropyl)-2,3,4,5-tetrahydro-

> <molecular.formula>
C14H15F2N3O2

> <molecular.weight>
295.29

> <boiling.point.predicted>
469.928±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.309±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.663±0.20    Most Basic Temp: 25 °C

$$$$
