5-[(3R,5S)-3-Amino-5-(trifluoromethyl)-1-piperidinyl]-8-quinolinecarbonitrile
C16H15F3N4
2101938-42-3 Copyright (C) 2025 ACS
 23 25  0  0  1  0  0  0  0  0999 V2000
   10.5739    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538    6.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    6.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    2.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1037    5.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3337    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
 21  3  1  1  0  0  0
 22  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <cas.rn>
2101938-42-3

> <cas.index.name>
8-Quinolinecarbonitrile, 5-[(3R,5S)-3-amino-5-(trifluoromethyl)-1-piperidinyl]-

> <molecular.formula>
C16H15F3N4

> <molecular.weight>
320.31

> <boiling.point.predicted>
477.772±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.375±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.503±0.40    Most Basic Temp: 25 °C

$$$$
