Mrv1652305271900142D          

  7  6  0  0  1  0            999 V2000
    3.7935   -0.2615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1510    0.0000 C   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
M  END
> <DATABASE_ID>
T3D3001

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
BCQZXOMGPXTTIC-UHFFFAOYSA-N

> <FORMULA>
C2HBrClF3

> <MOLECULAR_WEIGHT>
197.382

> <EXACT_MASS>
195.890225001

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
9.783667227362905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.1193551299999998

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.633099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halothane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3001

> <NAME>
Halothane

> <CAS>
151-67-7

> <SYNONYMS>
1,1,1-Trifluoro-2-bromo-2-chloroethane; 1,1,1-Trifluoro-2-chloro-2-bromoethane; 1-Bromo-1-chloro-2,2,2-trifluoroethane; 2,2,2-Trifluoro-1-chloro-1-bromoethane; 2-Bromo-2-Chloro-1,1,1-Trifluoroethane; Alotano; Bromchlortrifluoraethanum; Bromochlorotrifluoroethane; Cf3chclbr; Fluorotane; Fluorothane; Fluothane; Freon 123b1; Ftorotan; Ftuorotan; Halotan; Halotano; Halothan; Halothanum; Narcotan; Narcotane; Narcotann ne-spofa; Phthorothanum; Rhodialothan

> <TYPES>
Organic Compound; Organochloride; Organobromide; Organofluoride; Bromide Compound; Drug; Anesthetic, Inhalation; General Anesthetic; Anesthetic; Metabolite; Synthetic Compound

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