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Chemical ID: 7114603
Chemical ID:
7114603
Name [?]:
ethyl 4-morpholino-8-(trifluoromethyl)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(c1N3CCOCC3)cccc2C(F)(F)F
InChi [?]:
InChI=1/C17H17F3N2O3/c1-2-25-16(23)12-10-21-14-11(4-3-5-13(14)17(18,19)20)15(12)22-6-8-24-9-7-22/h3-5,10H,2,6-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,18,20,13,17,14,16,7,10,6,21,9,11,4,22,23,24,25,8,12,5,15,3/E:(6,7)(8,9)(18,19,20)/rA:25nCCOCOCCNCCCNCCOCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;s14;s15;s12s16;d10;s18;d19;d9s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17F3N2O3 |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.06847 |
Area: | 498.904 |
Solvation: | -4.40413 |
Coulombic: | -57.4475 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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