Chemical ID: 5542475

CC(C)Oc1ccc(cc1)c2cc(n3c(n2)cc(n3)c4ccc(cc4)Cl)C(F)(F)F
Chemical ID:
5542475
Name [?]:
8-(4-chlorophenyl)-4-(4-isopropoxyphenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
CC(C)Oc1ccc(cc1)c2cc(n3c(n2)cc(n3)c4ccc(cc4)Cl)C(F)(F)F
InChi [?]:
InChI=1/C22H17ClF3N3O/c1-13(2)30-17-9-5-14(6-10-17)18-11-20(22(24,25)26)29-21(27-18)12-19(28-29)15-3-7-16(23)8-4-15/h3-13H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,21,25,7,9,22,24,6,10,12,17,2,8,20,23,5,11,18,13,15,27,26,28,29,30,16,19,14,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(24,25,26)/rA:30nCCCOCCCCCCCCCNCNCCNCCCCCCClCFFF/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;d11s15;d15;s17;s14d18;s18;s20;d21;s22;d23;d20s24;s23;s13;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17ClF3N3O
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.9447
Area:628.49
Solvation:-3.76758
Coulombic:-39.6309
Bond Count [?]
All:33
Single:23
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:431.838
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.38
LogP (Chemaxon):6.75

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