Chemical ID: 5517885

c1cc(ccc1C(=O)c2ccc(cc2)F)OCc3ccc(cc3F)Br
Chemical ID:
5517885
Name [?]:
[4-[(4-bromo-2-fluoro-phenyl)methoxy]phenyl]-(4-fluorophenyl)-methanone
SMILES [?]:
c1cc(ccc1C(=O)c2ccc(cc2)F)OCc3ccc(cc3F)Br
InChi [?]:
InChI=1/C20H13BrF2O2/c21-16-6-1-15(19(23)11-16)12-25-18-9-4-14(5-10-18)20(24)13-2-7-17(22)8-3-13/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:19,10,14,1,5,20,11,13,2,4,22,17,9,6,18,21,12,3,23,7,25,15,24,8,16/E:(2,3)(4,5)(7,8)(9,10)/rA:25nCCCCCCCOCCCCCCFOCCCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s12;s3;s16;s17;s18;d19;s20;d21;d18s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H13BrF2O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.52754
Area:547.661
Solvation:-4.164
Coulombic:-26.4997
Bond Count [?]
All:27
Single:17
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:403.217
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.32
LogP (Chemaxon):5.86

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue