
 SCHEMBL632399

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.1573   -0.9434    0.9571 C   0  0  0  0  0
    2.5639    0.0248   -0.0593 C   0  0  0  0  0
    3.0496    1.3983    0.1644 N   0  0  0  0  0
    2.1672    2.4609   -0.3710 C   0  0  0  0  0
    1.1779    2.9570    0.6207 C   0  0  0  0  0
    0.1618    3.8824    0.5368 C   0  0  0  0  0
   -0.4876    4.0045    1.7392 N   0  0  0  0  0
    0.1276    3.1762    2.5522 C   0  0  0  0  0
    1.1477    2.5270    1.9236 N   0  0  0  0  0
    4.4104    1.6790   -0.0388 C   0  0  0  0  0
    5.0090    2.6943    0.7301 C   0  0  0  0  0
    6.3602    3.0128    0.5777 C   0  0  0  0  0
    7.1300    2.3289   -0.3552 C   0  0  0  0  0
    6.5616    1.3301   -1.1353 C   0  0  0  0  0
    5.2103    1.0074   -0.9759 C   0  0  0  0  0
    8.4290    2.6166   -0.5233 F   0  0  0  0  0
    7.1241    4.3699    1.6497 Br  0  0  0  0  0
    2.7193   -1.9379    0.8310 H   0  0  0  0  0
    2.9551   -0.6078    1.9791 H   0  0  0  0  0
    4.2408   -1.0399    0.8456 H   0  0  0  0  0
    1.4743    0.0056    0.0741 H   0  0  0  0  0
    2.7497   -0.3131   -1.0852 H   0  0  0  0  0
    1.6319    2.0806   -1.2509 H   0  0  0  0  0
    2.7421    3.3255   -0.7299 H   0  0  0  0  0
   -0.1386    4.4690   -0.3223 H   0  0  0  0  0
   -0.1168    3.0098    3.5925 H   0  0  0  0  0
    1.7822    1.8467    2.3230 H   0  0  0  0  0
    4.4109    3.2258    1.4670 H   0  0  0  0  0
    7.1715    0.8084   -1.8657 H   0  0  0  0  0
    4.7960    0.2319   -1.6128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL632399

>  <PubChem CID>
24948463

>  <Formula>
C12H13BrFN3

>  <Molecular Weight>
298.159000

>  <IUPAC Name>
3-bromo-N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC1=CN=CN1)C2=CC(=C(C=C2)F)Br

>  <Isomeric SMILES>
CCN(CC1=CN=CN1)C2=CC(=C(C=C2)F)Br

>  <InChI Std. ID>
InChI=1S/C12H13BrFN3/c1-2-17(7-9-6-15-8-16-9)10-3-4-12(14)11(13)5-10/h3-6,8H,2,7H2,1H3,(H,15,16)

>  <InChI Key>
BJQYULZRZGELEB-UHFFFAOYSA-N

