
 halothane

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.9666    0.0652    0.0266 C   0  0  0  0  0
    0.4986   -0.7154    1.2438 C   0  0  0  0  0
    0.4722   -2.0476    0.9930 F   0  0  0  0  0
    1.2816   -0.5220    2.3282 F   0  0  0  0  0
   -0.7656   -0.3668    1.5894 F   0  0  0  0  0
    0.9725    1.8277    0.2983 Cl  0  0  0  0  0
    2.7662   -0.4803   -0.5101 Br  0  0  0  0  0
    0.3231   -0.1383   -0.8334 H   0  0  0  0  0
  1  7  1  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
M  END

>  <Chemical Name>
halothane

>  <PubChem CID>
3562

>  <Formula>
C2HBrClF3

>  <Molecular Weight>
197.379000

>  <IUPAC Name>
2-bromo-2-chloro-1,1,1-trifluoroethane

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C(C(F)(F)F)(Cl)Br

>  <Isomeric SMILES>
C(C(F)(F)F)(Cl)Br

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

>  <InChI Key>
BCQZXOMGPXTTIC-UHFFFAOYSA-N

