RFX
  Mrv0541 02241214072D          

 23 24  0  0  0  0            999 V2000
   -3.4890    1.2134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    0.0864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    1.5153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -0.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5123   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  1  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08472

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCNC)(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1

> <INCHI_KEY>
InChIKey=RTHCYVBBDHJXIQ-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.322465707598184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.134048818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18F3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.1732195433333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
309.3261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.80313944120745

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
80.36750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08472

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

$$$$