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Chemical ID: 5542475
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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