
 SMR000024980

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.8935    2.2791    1.4850 C   0  0  0  0  0
    2.5774    2.0242    0.1287 C   0  0  0  0  0
    3.9944    2.3427    0.5787 C   0  0  0  0  0
    4.1153    1.8594    1.8271 C   0  0  0  0  0
    2.7787    1.2801    2.2300 C   0  0  0  0  0
    2.6291    0.0586    1.4244 N   0  0  0  0  0
    2.4073    0.4662   -0.0336 C   0  0  0  0  0
    3.3983   -0.0925   -1.0572 C   0  0  0  0  0
    4.6736   -0.0801   -0.5944 F   0  0  0  0  0
    3.1483   -1.3535   -1.4571 F   0  0  0  0  0
    3.3999    0.6737   -2.1804 F   0  0  0  0  0
    1.0311    0.1461   -0.6231 C   0  0  0  0  0
    0.8075   -1.1572   -0.8684 F   0  0  0  0  0
    0.0267    0.5537    0.1931 F   0  0  0  0  0
    0.8450    0.8069   -1.7933 F   0  0  0  0  0
    2.6790   -1.2628    1.7947 C   0  0  0  0  0
    2.4660   -2.1471    0.9697 O   0  0  0  0  0
    2.9528   -1.6798    3.1944 C   0  0  0  0  0
    2.2927   -2.8228    3.6640 C   0  0  0  0  0
    2.5385   -3.2857    4.9508 C   0  0  0  0  0
    3.4331   -2.6316    5.7897 C   0  0  0  0  0
    4.1163   -1.5110    5.3229 C   0  0  0  0  0
    3.8938   -1.0491    4.0204 C   0  0  0  0  0
    1.9091   -4.3835    5.3897 F   0  0  0  0  0
    0.8333    2.0231    1.5178 H   0  0  0  0  0
    2.0007    3.3127    1.8426 H   0  0  0  0  0
    2.2150    2.6473   -0.6909 H   0  0  0  0  0
    4.7747    2.7861   -0.0237 H   0  0  0  0  0
    5.0119    1.8647    2.4286 H   0  0  0  0  0
    2.5815    1.1879    3.2968 H   0  0  0  0  0
    1.5998   -3.3684    3.0284 H   0  0  0  0  0
    3.6055   -3.0124    6.7916 H   0  0  0  0  0
    4.8371   -1.0095    5.9640 H   0  0  0  0  0
    4.4892   -0.2183    3.6613 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 22 23  2  0  0  0
 22 33  1  0  0  0
 23 34  1  0  0  0
M  END

>  <Chemical Name>
SMR000024980

>  <PubChem CID>
579369

>  <Formula>
C15H10F7NO

>  <Molecular Weight>
353.240000

>  <IUPAC Name>
[2,2-bis(trifluoromethyl)-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(3-fluorophenyl)methanone

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C2C=CC1N(C2(C(F)(F)F)C(F)(F)F)C(=O)C3=CC(=CC=C3)F

>  <Isomeric SMILES>
C1C2C=CC1N(C2(C(F)(F)F)C(F)(F)F)C(=O)C3=CC(=CC=C3)F

>  <InChI Std. ID>
InChI=1S/C15H10F7NO/c16-10-3-1-2-8(6-10)12(24)23-11-5-4-9(7-11)13(23,14(17,18)19)15(20,21)22/h1-6,9,11H,7H2

>  <InChI Key>
AAUCBLGUBWYLGP-UHFFFAOYSA-N

