Chemical ID: 4159427

CCOC(=O)c1cnc2c(c1Nc3ccc(cc3)C)cccc2C(F)(F)F
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue