ChemDB: Chemical Search
Download
Chemical ID: 4060818
Chemical ID:
4060818
Name [?]:
1-butyl-3-(2,5-difluorophenyl)-1-methyl-urea
SMILES [?]:
CCCCN(C)C(=O)Nc1cc(ccc1F)F
InChi [?]:
InChI=1/C12H16F2N2O/c1-3-4-7-16(2)12(17)15-11-8-9(13)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,6,2,3,13,14,4,11,12,15,10,7,17,16,9,5,8/rA:17nCCCCNCCONCCCCCCFF/rB:s1;s2;s3;s4;s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16F2N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.66711 |
Area: | 421.875 |
Solvation: | -2.87977 |
Coulombic: | -38.0346 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 242.265 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.73 |
LogP (Chemaxon): | 2.43 |
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 |
---|