Fluvoxamine
C15H21F3N2O2
54739-18-3 Copyright (C) 2024 ACS
 22 22  0  0  0  0  0  0  0  0999 V2000
    6.6685    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    7.9065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0102    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   10.5739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  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>
54739-18-3

> <cas.index.name>
1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime, (1E)-

> <molecular.formula>
C15H21F3N2O2

> <molecular.weight>
318.34

> <boiling.point.predicted>
370.570±52.00 °C    Press: 760.00 Torr

> <density.predicted>
1.165±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.387±0.10    Most Basic Temp: 25 °C

$$$$
