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Chemical ID: 4159445
Chemical ID:
4159445
Name [?]:
ethyl 4-(4-dimethylaminophenyl)amino-8-(trifluoromethyl)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(c1Nc3ccc(cc3)N(C)C)cccc2C(F)(F)F
InChi [?]:
InChI=1/C21H20F3N3O2/c1-4-29-20(28)16-12-25-19-15(6-5-7-17(19)21(22,23)24)18(16)26-13-8-10-14(11-9-13)27(2)3/h5-12H,4H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,20,21,2,23,22,24,14,18,15,17,7,13,16,10,6,25,11,9,4,26,27,28,29,8,12,19,5,3/E:(2,3)(8,9)(10,11)(22,23,24)/rA:29nCCOCOCCNCCCNCCCCCCNCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;d10;s22;d23;d9s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F3N3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1034 |
Area: | 588.688 |
Solvation: | -3.6138 |
Coulombic: | -60.7827 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.26 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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