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Chemical ID: 5517885
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
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Experimental Annotations
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Descriptor Annotations
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