Mrv1572004251604432D          

 30 32  0  0  0  0            999 V2000
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   -1.1270   12.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   16.0875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
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 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008290

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(COCC1=CC(OC2=CC=CC=C2)=CC=C1)C1=CC=C(OC(F)(F)Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

> <INCHI_KEY>
WIFXJBMOTMKRMM-UHFFFAOYSA-N

> <FORMULA>
C24H23BrF2O3

> <MOLECULAR_WEIGHT>
477.346

> <EXACT_MASS>
476.079864

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24810731466059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({2-[4-(bromodifluoromethoxy)phenyl]-2-methylpropoxy}methyl)-3-phenoxybenzene

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
7.9741713543333335

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5540931421881923

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
105.17349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halfenprox

> <JCHEM_VEBER_RULE>
1

> <NAME>
Halfenprox

> <CAS>
111872-58-3

$$$$