574
  Mrv0541 02231214472D          

 16 16  0  0  1  0            999 V2000
    3.6830    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00574

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(C)CC1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

> <INCHI_KEY>
InChIKey=DBGIVFWFUFKIQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.50663746353323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
231.123484132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16F3N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.4714873116666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
231.2573

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.215413995825989

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.202099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenfluramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00574

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Fenfluramine

> <SYNONYMS>
Fenfluramina; Fenfluraminum

> <BRANDS>
Adifax; Ponderax; Pondimin

> <SALTS>
Fenfluramine hydrochloride

$$$$