Mrv1572004191602172D          

 22 23  0  0  0  0            999 V2000
   -0.2211   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 19  9  2  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008190

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3

> <INCHI_KEY>
VEVZCONIUDBCDC-UHFFFAOYSA-N

> <FORMULA>
C15H15F3N2O2

> <MOLECULAR_WEIGHT>
312.292

> <EXACT_MASS>
312.10856222

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.13025614246991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.5270897466666664

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.828943388604692

> <JCHEM_PKA_STRONGEST_BASIC>
1.0802359578481393

> <JCHEM_POLAR_SURFACE_AREA>
55.24000000000001

> <JCHEM_REFRACTIVITY>
70.7261

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurprimidol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flurprimidol

> <CAS>
56425-91-3

$$$$