Mrv1572004221606232D          

 18 17  0  0  1  0            999 V2000
   -3.6144   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -0.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0420   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.8493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -1.1512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.2777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    0.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  2  1  6  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
  9 18  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020092

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@](C)(CC1=CC(=CC=C1)C(F)(F)F)NCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3N.ClH/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;1H/t9-;/m1./s1

> <INCHI_KEY>
ZXKXJHAOUFHNAS-SBSPUUFOSA-N

> <FORMULA>
C12H17ClF3N

> <MOLECULAR_WEIGHT>
267.72

> <EXACT_MASS>
267.1001617

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.720080101110444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
(-)-fenfluramine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Fenfluramine hydrochloride

> <CAS>
3616-78-2

$$$$