Chemical ID: 6693659

Cc1nnc2n1nc(cc2)c3cccc(c3)C(F)(F)F
Chemical ID:
6693659
Name [?]:
7-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
Cc1nnc2n1nc(cc2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,9,10,16,2,11,15,8,5,17,18,19,20,3,4,7,6/E:(14,15,16)/rA:20nCCNNCNNCCCCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;d7;s8;s5d9;s8;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9F3N4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.12759
Area:426.925
Solvation:-2.54555
Coulombic:-29.0711
Bond Count [?]
All:22
Single:15
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:278.233
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:4.26
LogP (Chemaxon):2.85

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Descriptor Annotations

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