Mrv0541 04191212172D          

 16 16  0  0  1  0            999 V2000
    4.1890   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -6.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -6.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -7.2879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -6.0503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -5.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -6.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6179   -4.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -6.8822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -4.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -3.9878    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  1  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>
T3D3014

> <DATABASE_NAME>
t3db

> <SMILES>
CCN[C@@H](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/t9-/m0/s1

> <INCHI_KEY>
DBGIVFWFUFKIQN-VIFPVBQESA-N

> <FORMULA>
C12H16F3N

> <MOLECULAR_WEIGHT>
231.2573

> <EXACT_MASS>
231.123484132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.68515765531197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl[(2S)-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_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>
dexfenfluramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3014

> <NAME>
Dexfenfluramine

> <CAS>
3239-44-9

> <SYNONYMS>
(+)-fenfluramine; (S)-fenfluramine; (S)-N-Ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine; Adifax; D-N-Ethyl-alpha-methyl-m-trifluoromethylphenethylamine; Dexfenfluramina; Dexfenfluraminum; Dextrofenfluramine; Redux

> <TYPES>
Organic Compound; Amine; Organofluoride; Drug; Food Toxin; Serotonin Uptake Inhibitor; Appetite Depressant; Serotonin Agonist; Anti-Obesity Agent; Metabolite; Serotonin Reuptake Inhibitor; Synthetic Compound; Serotonin Receptor Agonist

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