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Chemical ID: 4159427
Chemical ID:
4159427
Name [?]:
ethyl 4-(p-tolylamino)-8-(trifluoromethyl)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(c1Nc3ccc(cc3)C)cccc2C(F)(F)F
InChi [?]:
InChI=1/C20H17F3N2O2/c1-3-27-19(26)15-11-24-18-14(5-4-6-16(18)20(21,22)23)17(15)25-13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,19,2,21,20,22,15,17,14,18,7,16,13,10,6,23,11,9,4,24,25,26,27,8,12,5,3/E:(7,8)(9,10)(21,22,23)/rA:27nCCOCOCCNCCCNCCCCCCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;d14;s15;d16;d13s17;s16;d10;s20;d21;d9s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17F3N2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5961 |
Area: | 546.71 |
Solvation: | -3.0716 |
Coulombic: | -55.382 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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