N-Ethyl-5-fluoro-N-methyl-1H-indole-3-ethanamine
C13H17FN2
2698331-35-8 Copyright (C) 2025 ACS
 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7534    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    3.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    3.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545    3.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207    1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    4.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    3.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    5.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    5.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <cas.rn>
2698331-35-8

> <ca.index.name>
1H-Indole-3-ethanamine, N-ethyl-5-fluoro-N-methyl-

> <molecular.formula>
C13H17FN2

> <smiles.canonical>
FC=1C=CC=2NC=C(C2C1)CCN(C)CC

> <molecular.weight>
220.29

> <boiling.point.predicted>
349.410±32.00 °C    Press: 760.00 Torr

> <density.predicted>
1.126±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
16.550±0.30    Most Acidic Temp: 25 °C

$$$$
