Mrv1652306031606512D          

 16 17  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -2.4750    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
CHEM043377

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CC[NH2+]CC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2/p+1

> <INCHI_KEY>
KKIMDKMETPPURN-UHFFFAOYSA-O

> <FORMULA>
C11H14F3N2

> <MOLECULAR_WEIGHT>
231.242

> <EXACT_MASS>
231.110359368

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.498684570971463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
2.423209798

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.871285084381073

> <JCHEM_POLAR_SURFACE_AREA>
19.85

> <JCHEM_REFRACTIVITY>
68.63059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(3-trifluoromethylphenyl)-piperazine

> <CAS>
15532-75-9

> <TYPES>
Human Neurotoxin

$$$$