Chemical ID: 4159445

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

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Descriptor Annotations

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