Mrv0541 02241205232D          

  6  5  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 F   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
    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
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  5  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  3  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
T3D1654

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C2F3N/c1-6-2(3,4)5

> <INCHI_KEY>
LKHQVUSYAMWNQZ-UHFFFAOYSA-N

> <FORMULA>
C2F3N

> <MOLECULAR_WEIGHT>
95.0233

> <EXACT_MASS>
94.99828362

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.662184787466891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoro(isocyano)methane

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-0.369626151209279

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.262080665655851

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
18.1187

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoromethylisocyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1654

> <NAME>
Trifluoromethyl isocyanide

> <CAS>
105879-13-8

> <SYNONYMS>
Trifluoro(isocyano)methane; Trifluoro-methyl-azaniumylidyne methane

> <TYPES>
Organic Compound; Cyanide Compound; Organofluoride; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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