15745
  -OEChem-05231313422D

 18 16  0     0  0  0  0  0  0999 V2000
    2.3481    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    5.1962    3.9750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4641    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    4.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    2.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    4.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    4.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    3.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    3.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
15745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
28.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAYAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHQAQAAAAAADBAAQAAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-fluoroethyl)ammonium;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
bis(2-fluoroethyl)ammonium;bromide

> <PUBCHEM_IUPAC_NAME>
bis(2-fluoroethyl)azanium;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-fluoranylethyl)azanium;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bis(2-fluoroethyl)ammonium;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9F2N.BrH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
SUPLROXPVQPDDY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
188.996468

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10BrF2N

> <PUBCHEM_MOLECULAR_WEIGHT>
190.029706

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CF)[NH2+]CCF.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CF)[NH2+]CCF.[Br-]

> <PUBCHEM_CACTVS_TPSA>
16.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.996468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$