ChemDB: Chemical Search
Download
Chemical ID: 5382992
Chemical ID:
5382992
Name [?]:
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-propanamide
SMILES [?]:
COc1cc(cc(c1OC)OC)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)Br
InChi [?]:
InChI=1/C19H19BrF3NO4/c1-26-15-8-11(9-16(27-2)18(15)28-3)4-7-17(25)24-12-5-6-14(20)13(10-12)19(21,22)23/h5-6,8-10H,4,7H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,12,10,13,19,20,14,4,6,23,5,18,22,21,3,7,15,8,24,28,25,26,27,17,16,2,11,9/E:(1,2)(8,9)(15,16)(21,22,23)(26,27)/rA:28nCOCCCCCCOCOCCCCONCCCCCCCFFFBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrF3NO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.51949 |
Area: | 606.079 |
Solvation: | -7.63249 |
Coulombic: | -59.1876 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 462.258 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.04 |
LogP (Chemaxon): | 4.53 |
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 |
---|