Mrv1572004191604292D          

 18 18  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -4.2868   -0.0000    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
   -4.2868   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015530

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(Br)CC1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrF3O3/c1-17-10(16)9(12)6-7-2-4-8(5-3-7)18-11(13,14)15/h2-5,9H,6H2,1H3

> <INCHI_KEY>
DGQGOJSRNVNZMF-UHFFFAOYSA-N

> <FORMULA>
C11H10BrF3O3

> <MOLECULAR_WEIGHT>
327.097

> <EXACT_MASS>
325.976542

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.38148196174645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.3015896106666665

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.266831727417881

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
57.33270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cerium, hydroxy oleate propionate complexes

> <CAS>
927818-78-8

$$$$