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Chemical ID: 4159426
Chemical ID:
4159426
Name [?]:
ethyl 4-anilino-8-(trifluoromethyl)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(c1Nc3ccccc3)cccc2C(F)(F)F
InChi [?]:
InChI=1/C19H15F3N2O2/c1-2-26-18(25)14-11-23-17-13(9-6-10-15(17)19(20,21)22)16(14)24-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,20,14,18,19,21,7,13,10,6,22,11,9,4,23,24,25,26,8,12,5,3/E:(4,5)(7,8)(20,21,22)/rA:26nCCOCOCCNCCCNCCCCCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;d14;s15;d16;d13s17;d10;s19;d20;d9s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15F3N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.112 |
Area: | 526.438 |
Solvation: | -3.04892 |
Coulombic: | -55.6303 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.33 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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