
 4,4,4-trichloro-3-(methylamino)-1-(4-nitrophenyl)butan-1-one

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.1418    1.8415   -3.6167 C   0  0  0  0  0
   -0.3456    0.6275   -3.4944 N   0  0  0  0  0
   -0.1358    0.1129   -2.0955 C   0  0  0  0  0
    0.7577    1.1299   -1.3443 C   0  0  0  0  0
    1.4830    0.5636   -0.1399 C   0  0  0  0  0
    1.9241   -0.5835   -0.1449 O   0  0  0  0  0
    1.7886    1.4521    1.0252 C   0  0  0  0  0
    1.0636    2.6180    1.3086 C   0  0  0  0  0
    1.4341    3.4406    2.3801 C   0  0  0  0  0
    2.5287    3.0913    3.1803 C   0  0  0  0  0
    3.2430    1.9145    2.9274 C   0  0  0  0  0
    2.8665    1.0992    1.8541 C   0  0  0  0  0
    2.9333    3.9708    4.2847 N   0  0  0  0  0
    3.9066    3.6273    4.9682 O   0  0  0  0  0
    2.2788    5.0092    4.4611 O   0  0  0  0  0
   -1.4190   -0.3755   -1.2986 C   0  0  0  0  0
   -2.3494    0.9905   -0.5806 Cl  0  0  0  0  0
   -2.5303   -1.2779   -2.4052 Cl  0  0  0  0  0
   -1.0272   -1.4983    0.0470 Cl  0  0  0  0  0
   -1.1349    2.1642   -4.6629 H   0  0  0  0  0
   -0.7339    2.6697   -3.0310 H   0  0  0  0  0
   -2.1863    1.6795   -3.3404 H   0  0  0  0  0
   -0.7915   -0.1092   -4.0493 H   0  0  0  0  0
    0.4722   -0.7886   -2.2568 H   0  0  0  0  0
    0.1822    2.0182   -1.0910 H   0  0  0  0  0
    1.5601    1.4704   -2.0142 H   0  0  0  0  0
    0.1972    2.9173    0.7273 H   0  0  0  0  0
    0.8608    4.3468    2.5738 H   0  0  0  0  0
    4.0909    1.6216    3.5433 H   0  0  0  0  0
    3.4320    0.1881    1.6577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
M  CHG  2  13   1  15  -1
M  END

>  <Chemical Name>
4,4,4-trichloro-3-(methylamino)-1-(4-nitrophenyl)butan-1-one

>  <PubChem CID>
3739292

>  <Formula>
C11H11Cl3N2O3

>  <Molecular Weight>
325.570000

>  <IUPAC Name>
4,4,4-trichloro-3-(methylamino)-1-(4-nitrophenyl)butan-1-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNC(CC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C(Cl)(Cl)Cl

>  <Isomeric SMILES>
CNC(CC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C(Cl)(Cl)Cl

>  <InChI Std. ID>
InChI=1S/C11H11Cl3N2O3/c1-15-10(11(12,13)14)6-9(17)7-2-4-8(5-3-7)16(18)19/h2-5,10,15H,6H2,1H3

>  <InChI Key>
FQIHYTIJLIRZDF-UHFFFAOYSA-N

