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Chemical ID: 7291909
Chemical ID:
7291909
Name [?]:
2-[4-[3-(5-bromo-2-fluoro-phenyl)prop-2-enoyl]phenoxy]-N,N-dimethyl-acetamide
SMILES [?]:
CN(C)C(=O)COc1ccc(cc1)C(=O)C=Cc2cc(ccc2F)Br
InChi [?]:
InChI=1/C19H17BrFNO3/c1-22(2)19(24)12-25-16-7-3-13(4-8-16)18(23)10-5-14-11-15(20)6-9-17(14)21/h3-11H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,12,17,21,9,13,22,16,19,6,11,18,20,8,23,14,4,25,24,2,15,5,7/E:(1,2)(3,4)(7,8)/rA:25nCNCCOCOCCCCCCCOCCCCCCCCFBr/rB:s1;s2;s2;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrFNO3 |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72756 |
Area: | 592.283 |
Solvation: | -6.07952 |
Coulombic: | -36.4922 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.246 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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