3562
  -OEChem-05142408232D

  8  7  0     1  0  0  0  0  0999 V2000
    4.5981   -0.3170    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
60.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAAYAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGQJAAAABQAOAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromo-2-chloro-1,1,1-trifluoro-ethane

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromo-2-chloro-1,1,1-trifluoroethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromo-2-chloro-1,1,1-trifluoroethane

> <PUBCHEM_IUPAC_NAME>
2-bromo-2-chloro-1,1,1-trifluoroethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-2-chloranyl-1,1,1-tris(fluoranyl)ethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromo-2-chloro-1,1,1-trifluoro-ethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H

> <PUBCHEM_IUPAC_INCHIKEY>
BCQZXOMGPXTTIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
195.89022

> <PUBCHEM_MOLECULAR_FORMULA>
C2HBrClF3

> <PUBCHEM_MOLECULAR_WEIGHT>
197.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(F)(F)F)(Cl)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(F)(F)F)(Cl)Br

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.89022

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
7  2  3

$$$$