ChemDB: Chemical Search
Download
Chemical ID: 5388924
Chemical ID:
5388924
Name [?]:
(4-bromophenyl)carbamoylmethyl 4-(trifluoromethoxy)benzoate
SMILES [?]:
c1cc(ccc1C(=O)OCC(=O)Nc2ccc(cc2)Br)OC(F)(F)F
InChi [?]:
InChI=1/C16H11BrF3NO4/c17-11-3-5-12(6-4-11)21-14(22)9-24-15(23)10-1-7-13(8-2-10)25-16(18,19)20/h1-8H,9H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,16,18,15,19,2,4,10,6,17,14,3,11,7,22,20,23,24,25,13,12,8,9,21/E:(1,2)(3,4)(5,6)(7,8)(18,19,20)/rA:25nCCCCCCCOOCCONCCCCCCBrOCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s3;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrF3NO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.157 |
Area: | 549.177 |
Solvation: | -3.57239 |
Coulombic: | -73.2103 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.162 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.12 |
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 |
---|