Chemical ID: 4196023

COc1cc(c(cc1OCc2ccc(cc2)F)Br)C=O
Chemical ID:
4196023
Name [?]:
2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxy-benzaldehyde
SMILES [?]:
COc1cc(c(cc1OCc2ccc(cc2)F)Br)C=O
InChi [?]:
InChI=1/C15H12BrFO3/c1-19-14-6-11(8-18)13(16)7-15(14)20-9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,16,13,15,4,7,19,10,11,5,14,6,3,8,18,17,20,2,9/E:(2,3)(4,5)/rA:20nCOCCCCCCOCCCCCCCFBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s6;s5;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12BrFO3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:4.93073
Area:471.762
Solvation:-6.86333
Coulombic:-24.4671
Bond Count [?]
All:21
Single:14
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:339.156
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.95
LogP (Chemaxon):3.92

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