
 87394-63-6

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.5979    1.6739   -0.7113 C   0  0  0  0  0
   -0.9101    1.6394   -0.3746 C   0  0  0  0  0
   -1.3780    0.2837   -0.0058 N   0  0  0  0  0
   -0.4887   -0.3897    0.9694 C   0  0  0  0  0
    1.0141   -0.2653    0.6246 C   0  0  0  0  0
    1.4474    1.1250    0.3652 N   0  0  0  0  0
   -1.7374   -0.5014   -1.1074 C   0  0  0  0  0
   -2.9591   -0.3199   -1.7574 C   0  0  0  0  0
   -3.2417   -1.1141   -2.8878 C   0  0  0  0  0
   -2.3373   -2.0713   -3.3168 C   0  0  0  0  0
   -1.1736   -2.2087   -2.5968 C   0  0  0  0  0
   -0.8695   -1.4569   -1.5179 N   0  0  0  0  0
   -3.9773    0.6882   -1.3138 C   0  0  0  0  0
   -3.8535    1.8711   -1.9911 F   0  0  0  0  0
   -5.2591    0.2719   -1.5689 F   0  0  0  0  0
   -3.9756    1.0138    0.0079 F   0  0  0  0  0
    0.7921    1.1259   -1.6426 H   0  0  0  0  0
    0.8983    2.7119   -0.8910 H   0  0  0  0  0
   -1.4785    2.0573   -1.2130 H   0  0  0  0  0
   -1.0977    2.3000    0.4813 H   0  0  0  0  0
   -0.6581    0.0884    1.9430 H   0  0  0  0  0
   -0.7660   -1.4435    1.1042 H   0  0  0  0  0
    1.6015   -0.6566    1.4628 H   0  0  0  0  0
    1.2716   -0.8844   -0.2416 H   0  0  0  0  0
    1.2787    1.6690    1.2112 H   0  0  0  0  0
   -4.1808   -0.9848   -3.4254 H   0  0  0  0  0
   -2.5393   -2.6944   -4.1798 H   0  0  0  0  0
   -0.4240   -2.9469   -2.8722 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 13  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 28  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>
87394-63-6

>  <PubChem CID>
2777786

>  <Formula>
C10H12F3N3

>  <Molecular Weight>
231.222000

>  <IUPAC Name>
1-[3-(trifluoromethyl)pyridin-2-yl]piperazine

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1)C2=C(C=CC=N2)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1)C2=C(C=CC=N2)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2

>  <InChI Key>
FRFKCMNQNNNZNO-UHFFFAOYSA-N

