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Chemical ID: 6146777
Chemical ID:
6146777
Name [?]:
N-(1,5,7-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-ylmethyl)-3-(trifluoromethyl)aniline
SMILES [?]:
c1cc(cc(c1)NCc2cn3cccnc3n2)C(F)(F)F
InChi [?]:
InChI=1/C14H11F3N4/c15-14(16,17)10-3-1-4-11(7-10)19-8-12-9-21-6-2-5-18-13(21)20-12/h1-7,9,19H,8H2
InChi Info:
AuxInfo=1/0/N:1,13,2,6,14,12,4,8,10,3,5,9,16,18,19,20,21,15,7,17,11/E:(15,16,17)/rA:21nCCCCCCNCCCNCCCNCNCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11F3N4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.18483 |
Area: | 458.313 |
Solvation: | -3.273 |
Coulombic: | -47.6324 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 292.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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