Chemical ID: 4629583

Cc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)OC)C(F)(F)F
Chemical ID:
4629583
Name [?]:
methyl 4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
Cc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)OC)C(F)(F)F
InChi [?]:
InChI=1/C16H12F3N3O2/c1-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24-2/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,7,4,6,9,14,2,5,8,15,10,12,17,21,22,23,24,13,16,11,18,19/E:(3,4)(5,6)(17,18,19)/rA:24nCCCCCCCCCCNCNCCNCOOCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s11;d8s12;d12;s14;s11d15;s15;d17;s17;s19;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12F3N3O2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.33673
Area:507.421
Solvation:-3.3488
Coulombic:-50.5798
Bond Count [?]
All:26
Single:18
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:335.281
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.39
LogP (Chemaxon):4.06

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