
 15532-75-9

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.8601    1.3143    0.2909 C   0  0  0  0  0
   -0.6852    1.2925    0.1961 C   0  0  0  0  0
   -1.1561    0.0284   -0.4232 N   0  0  0  0  0
   -0.6189   -1.1521    0.2897 C   0  0  0  0  0
    0.9245   -1.0897    0.4005 C   0  0  0  0  0
    1.4217    0.1569    1.0236 N   0  0  0  0  0
   -1.2787    0.0154   -1.8170 C   0  0  0  0  0
   -0.8150   -1.0318   -2.6272 C   0  0  0  0  0
   -0.9594   -1.0158   -4.0202 C   0  0  0  0  0
   -1.5874    0.0534   -4.6475 C   0  0  0  0  0
   -2.0909    1.1065   -3.8814 C   0  0  0  0  0
   -1.9425    1.0634   -2.4806 C   0  0  0  0  0
   -2.7864    2.2800   -4.5205 C   0  0  0  0  0
   -4.0701    2.4287   -4.0898 F   0  0  0  0  0
   -2.1644    3.4623   -4.2518 F   0  0  0  0  0
   -2.8574    2.2002   -5.8793 F   0  0  0  0  0
    1.2963    1.3474   -0.7150 H   0  0  0  0  0
    1.1741    2.2311    0.8020 H   0  0  0  0  0
   -1.0297    2.1919   -0.3225 H   0  0  0  0  0
   -1.1061    1.3519    1.2086 H   0  0  0  0  0
   -1.0406   -1.1512    1.3041 H   0  0  0  0  0
   -0.9488   -2.0966   -0.1571 H   0  0  0  0  0
    1.2748   -1.9377    0.9988 H   0  0  0  0  0
    1.3834   -1.1939   -0.5892 H   0  0  0  0  0
    1.0699    0.1922    1.9805 H   0  0  0  0  0
   -0.3070   -1.8917   -2.2024 H   0  0  0  0  0
   -0.5751   -1.8439   -4.6112 H   0  0  0  0  0
   -1.6890    0.0560   -5.7310 H   0  0  0  0  0
   -2.3908    1.8687   -1.9007 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 29  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
M  END

>  <Chemical Name>
15532-75-9

>  <PubChem CID>
4296

>  <Formula>
C11H13F3N2

>  <Molecular Weight>
230.234000

>  <IUPAC Name>
1-[3-(trifluoromethyl)phenyl]piperazine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2

>  <InChI Key>
KKIMDKMETPPURN-UHFFFAOYSA-N

