Mrv0541 02241204362D          

 18 18  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 F   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
    0.7145   -0.4125    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
    0.0000    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1698

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H

> <INCHI_KEY>
BMZRVOVNUMQTIN-UHFFFAOYSA-N

> <FORMULA>
C10H5F3N4O

> <MOLECULAR_WEIGHT>
254.1681

> <EXACT_MASS>
254.041545417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.412733490411718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.0206753426666655

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.201626019083726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2841475070651134

> <JCHEM_POLAR_SURFACE_AREA>
81.19999999999999

> <JCHEM_REFRACTIVITY>
52.55120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1698

> <NAME>
Carbonyl cyanide-p-trifluoromethoxyphenylhydrazone

> <CAS>
370-86-5

> <SYNONYMS>
((4-(Trifluoromethoxy)phenyl)hydrazono)malononitrile; (4-(Trifluoromethoxy)phenyl)hydrazonopropanedinitrile; Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone; Carbonyl cyanide 4-trifluoromethoxyphenylhydrazone; Carbonyl cyanide p trifluoromethoxyphenylhydrazone; Carbonyl cyanide p-(trifluoromethoxy)phenylhydrazone; Carbonyl cyanide p-trifluoromethoxyphenylhydrazone; Carbonyl cyanide para trifluoromethoxyphenylhydrazone; Carbonyl cyanide para-trifluoromethoxyphenylhydrazone; CARBONYL CYANIDE, 4-TRIFLUOROMETHOXY-PHENYLHYDRAZONE; Carbonyl cyanide, 4-trifluoromethoxyphenylhydrazone; Carbonyl cyanide-P-trifluoromethoxyphenylhydrazone; Cyanide p-trifluoromethoxyphenylhydrazone, carbonyl; Cyanide para-trifluoromethoxyphenylhydrazone, carbonyl; FCCP; Mesoxalonitrile 4-trifluoromethoxyphenylhydrazone; Mesoxalonitrile, (p-(trifluoromethoxy)phenyl)hydrazone; P-trifluoromethoxyphenylhydrazone, carbonyl cyanide; Para-trifluoromethoxyphenylhydrazone, carbonyl cyanide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Hydrazine; Organofluoride; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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