Eflornithine
C6H12F2N2O2
70052-12-9 Copyright (C) 2025 ACS
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.6675    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.9774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    3.6437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <cas.rn>
70052-12-9

> <ca.index.name>
Ornithine, 2-(difluoromethyl)-

> <molecular.formula>
C6H12F2N2O2

> <smiles.canonical>
O=C(O)C(N)(CCCN)C(F)F

> <molecular.weight>
182.17

> <melting.point.experimental>
138 °C

> <boiling.point.predicted>
347.038±42.00 °C    Press: 760.00 Torr

> <density.predicted>
1.293±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.217±0.44    Most Acidic Temp: 25 °C

$$$$
