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Chemical ID: 5803942
Chemical ID:
5803942
Name [?]:
4-(trifluoromethyl)-7-[3-(trifluoromethyl)phenyl]-6,8,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)c2nnc3n2cc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C14H7F6N3/c15-13(16,17)9-3-1-2-8(6-9)12-22-21-11-5-4-10(7-23(11)12)14(18,19)20/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,18,19,4,16,3,5,17,14,11,7,20,8,9,10,21,22,23,13,12,15/E:(15,16,17)(18,19,20)/rA:23nCCCCCCCFFFCNNCNCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;d11;s12;d13;s11s14;s15;d16;s17;s14d18;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H7F6N3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.05444 |
Area: | 446.945 |
Solvation: | -3.1192 |
Coulombic: | -48.5758 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.216 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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