Mrv1652306031608472D          

 20 20  0  0  0  0            999 V2000
    1.4289    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
    1.4289   -0.0000    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
   -2.1434    0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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
   -2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19  3  1  0  0  0  0
 20  6  1  0  0  0  0
 20  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045037

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(F)C(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl2F7NO/c10-2-1-3(19)5(12)4(11)6(2)20-9(17,18)7(13)8(14,15)16/h1,7H,19H2

> <INCHI_KEY>
IESKMXZVWJJXPA-UHFFFAOYSA-N

> <FORMULA>
C9H4Cl2F7NO

> <MOLECULAR_WEIGHT>
346.03

> <EXACT_MASS>
344.9558163

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.106787683863217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.401431651666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.332426297036058

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.950262110255292

> <JCHEM_PKA_STRONGEST_BASIC>
2.0824917538323224

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
57.3332

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

$$$$