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Chemical ID: 6446928
Chemical ID:
6446928
Name [?]:
N-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-ethyl-aniline
SMILES [?]:
CCc1ccc(cc1)NCc2cc(c(c(c2)Br)OCc3ccc(cc3)F)Br
InChi [?]:
InChI=1/C22H20Br2FNO/c1-2-15-5-9-19(10-6-15)26-13-17-11-20(23)22(21(24)12-17)27-14-16-3-7-18(25)8-4-16/h3-12,26H,2,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,25,4,8,22,24,5,7,12,16,10,19,3,20,11,23,6,13,15,14,27,17,26,9,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)(23,24)/rA:27nCCCCCCCCNCCCCCCCBrOCCCCCCCFBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s15;s14;s18;s19;s20;d21;s22;d23;d20s24;s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20Br2FNO |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1526 |
Area: | 622.965 |
Solvation: | -3.42153 |
Coulombic: | -26.7846 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 493.207 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.66 |
LogP (Chemaxon): | 7.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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