Mrv1652306031608222D          

 21 21  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
    0.0000    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
    0.7145    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    0.7145   -1.2375    0.0000 Cl  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
    0.0000    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  3  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  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 21  6  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044549

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(C(F)(F)F)C(F)(F)OC1=C(Cl)C=C(C(Cl)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H3Cl2F6NO3/c10-3-2-6(4(11)1-5(3)18(19)20)21-9(16,17)7(12)8(13,14)15/h1-2,7H

> <INCHI_KEY>
WDTRKHSHZIJORU-UHFFFAOYSA-N

> <FORMULA>
C9H3Cl2F6NO3

> <MOLECULAR_WEIGHT>
358.02

> <EXACT_MASS>
356.9394173

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.108045101540718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.027639858666666

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.950655540550244

> <JCHEM_PKA_STRONGEST_BASIC>
-5.233079308702262

> <JCHEM_POLAR_SURFACE_AREA>
55.05

> <JCHEM_REFRACTIVITY>
59.741099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
130841-23-5

$$$$