Mrv1652308091623332D          

 11 10  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  4  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
LMDB01089

> <DATABASE_NAME>
LMDB

> <SMILES>
CCC(C)N=C(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6H10F3NO/c1-3-4(2)10-5(11)6(7,8)9/h4H,3H2,1-2H3,(H,10,11)

> <INCHI_KEY>
MOAMIZJDECJMPD-UHFFFAOYSA-N

> <FORMULA>
C6H10F3NO

> <MOLECULAR_WEIGHT>
169.147

> <EXACT_MASS>
169.071448435

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.835138703381967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(butan-2-yl)-2,2,2-trifluoroethanimidic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-0.20370052702589672

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.819085969160135

> <JCHEM_PKA_STRONGEST_BASIC>
10.166177570239588

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
34.5859

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trifluoro-N-(sec-butyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
1

> <LMDB_ID>
LMDB01089

> <GENERIC_NAME>
2,2,2-Trifluoro-N-(1-methylpropyl)acetamide

$$$$