ChemDB: Chemical Search
Download
Chemical ID: 4184999
Chemical ID:
4184999
Name [?]:
1-phenyl-3-[4-(trifluoromethoxy)phenyl]-urea
SMILES [?]:
c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F
InChi [?]:
InChI=1/C14H11F3N2O2/c15-14(16,17)21-12-8-6-11(7-9-12)19-13(20)18-10-4-2-1-3-5-10/h1-9H,(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,16,13,15,4,11,14,8,18,19,20,21,7,10,9,17/E:(2,3)(4,5)(6,7)(8,9)(15,16,17)/rA:21nCCCCCCNCONCCCCCCOCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11F3N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05241 |
Area: | 450.272 |
Solvation: | -2.2044 |
Coulombic: | -67.4285 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.245 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.65 |
LogP (Chemaxon): | 4.16 |
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 |
---|