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Chemical ID: 4196023
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
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Experimental Annotations
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Descriptor Annotations
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