ChemDB: Chemical Search
Download
Chemical ID: 6155146
Chemical ID:
6155146
Name [?]:
diethyl 1-isopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
CCOC(=O)C1=CN(C=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OCC)C(C)C
InChi [?]:
InChI=1/C21H24F3NO4/c1-5-28-19(26)16-11-25(13(3)4)12-17(20(27)29-6-2)18(16)14-7-9-15(10-8-14)21(22,23)24/h7-13,18H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,28,29,2,25,13,17,14,16,7,9,27,12,15,6,10,11,4,22,18,19,20,21,8,5,23,3,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)(22,23,24)(26,27)(28,29)/rA:29nCCOCOCCNCCCCCCCCCCFFFCOOCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;s10;d22;s22;s24;s25;s8;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24F3NO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3105 |
Area: | 570.345 |
Solvation: | -2.94808 |
Coulombic: | -64.7712 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 411.415 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.97 |
LogP (Chemaxon): | 3.85 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|