Mrv1652306031608452D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045007

> <DATABASE_NAME>
chemdb

> <SMILES>
FC1=C(OC(F)(F)F)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H3BrF4O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H

> <INCHI_KEY>
SBSFDYRKNUCGBZ-UHFFFAOYSA-N

> <FORMULA>
C7H3BrF4O

> <MOLECULAR_WEIGHT>
258.998

> <EXACT_MASS>
257.93034

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.672482195846955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromo-2-fluoro-1-(trifluoromethoxy)benzene

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.315811964

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.368291544181903

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
36.9675

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-2-fluoro-1-(trifluoromethoxy)benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-bromo-2-fluoro-1-trifluoromethoxybenzene

> <CAS>
105529-58-6

$$$$