67807
  -OEChem-05221301502D

 16 15  0     0  0  0  0  0  0999 V2000
    4.0981    1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHQAQAAAACADBABQAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,3,3,4,4,4-heptafluorobutan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3,4,4,4-heptafluoro-1-butanamine

> <PUBCHEM_IUPAC_NAME>
2,2,3,3,4,4,4-heptafluorobutan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,3,3,4,4,4-heptakis(fluoranyl)butan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3,4,4,4-heptafluorobutylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4F7N/c5-2(6,1-12)3(7,8)4(9,10)11/h1,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
WBGBQSRNXPVFDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
199.023197

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4F7N

> <PUBCHEM_MOLECULAR_WEIGHT>
199.070082

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(F)(F)F)(F)F)(F)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(F)(F)F)(F)F)(F)F)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.023197

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$