Mrv1909 06282015402D          

 16 16  0  0  0  0            999 V2000
   -1.7834   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.4123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
 12  4  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
  1 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  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>
DBGIVFWFUFKIQN-UHFFFAOYSA-N

> <FORMULA>
C12H16F3N

> <MOLECULAR_WEIGHT>
231.2573

> <EXACT_MASS>
231.123484132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999391044

> <JCHEM_AVERAGE_POLARIZABILITY>
22.685157655315663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.215413995825989

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.2021

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00319

> <DRUG_GROUPS>
approved; illicit; investigational; withdrawn

> <GENERIC_NAME>
Fenfluramine

> <SYNONYMS>
(±)-fenfluramine; 1-(m-trifluoromethyl-phenyl)-2-ethylaminopropane; DL-Fenfluramine; Fenfluramina; Fenfluramine; Fenfluraminum

> <PRODUCTS>
Fintepla; Pondimin Tab 20mg

> <INTERNATIONAL_BRANDS>
Adifax; Obedrex; Ponderax; Ponderax PA; Pondimin; Rotondin

> <SALTS>
Fenfluramine hydrochloride

$$$$