Mrv1572004191603252D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012030

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C2F3N/c3-2(4,5)1-6

> <INCHI_KEY>
SFFUEHODRAXXIA-UHFFFAOYSA-N

> <FORMULA>
C2F3N

> <MOLECULAR_WEIGHT>
95.024

> <EXACT_MASS>
94.998283493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
4.502819237842807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoroacetonitrile

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.9669317906666666

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
12.633199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetonitrile, trifluoro-

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester

> <CAS>
36443-68-2

> <SYNONYMS>
ethylenebis(oxyethylene) bis[3-(5-tert-butyl-4-hydroxy-m-tolyl)propionate]; Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate

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