Mrv1652306031609212D          

 14 14  0  0  0  0            999 V2000
    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
    1.4289    0.8250    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
   -0.0000   -1.6500    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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011950

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H

> <INCHI_KEY>
LGPKFIGMLPDYEA-UHFFFAOYSA-N

> <FORMULA>
C8H4F3NO2

> <MOLECULAR_WEIGHT>
203.12

> <EXACT_MASS>
203.019412862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.032984473333535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanato-4-(trifluoromethoxy)benzene

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.3139130449999996

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6802683162351308

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
38.2003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isocyanato-4-(trifluoromethoxy)benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Trifluormethoxyphenylisocyanate

> <CAS>
35037-73-1

> <SYNONYMS>
p-(trifluoromethoxy)phenyl isocyanate

$$$$