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Chemical ID: 3954081
Chemical ID:
3954081
Name [?]:
4-methyl-N-[4-(trifluoromethoxy)phenyl]-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-2-amine
SMILES [?]:
Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)OC(F)(F)F
InChi [?]:
InChI=1/C13H10F3N5O/c1-8-6-11(21-12(19-8)17-7-18-21)20-9-2-4-10(5-3-9)22-13(14,15)16/h2-7,20H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,17,14,16,3,9,2,12,15,4,6,19,20,21,22,8,10,7,11,5,18/E:(2,3)(4,5)(14,15,16)/rA:22nCCCCNCNNCNNCCCCCCOCFFF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s4;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3N5O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.84698 |
Area: | 452.241 |
Solvation: | -2.45906 |
Coulombic: | -60.7156 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.47 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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