Mrv1652307282022162D          

 23 24  0  0  0  0            999 V2000
    2.8579   -1.6500    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
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -3.8230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504   -1.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  2  0  0  0  0
 21 13  1  4  0  0  0
 21 14  2  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006213

> <DATABASE_NAME>
CDB

> <SMILES>
CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3

> <INCHI_KEY>
HSMVPDGQOIQYSR-UHFFFAOYSA-N

> <FORMULA>
C15H15ClF3N3O

> <MOLECULAR_WEIGHT>
345.75

> <EXACT_MASS>
345.0855743

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.65175821136279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.5809787689999997

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.30562430898208

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
83.82880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(imidazol-1-yl)-2-propoxyethanimine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006213

> <GENERIC_NAME>
Triflumizole

$$$$