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Chemical ID: 4179050
Chemical ID:
4179050
Name [?]:
N-[(5-bromo-2,4-dimethoxy-phenyl)methyl]-3-fluoro-aniline
SMILES [?]:
COc1cc(c(cc1CNc2cccc(c2)F)Br)OC
InChi [?]:
InChI=1/C15H15BrFNO2/c1-19-14-8-15(20-2)13(16)6-10(14)9-18-12-5-3-4-11(17)7-12/h3-8,18H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,13,14,12,7,16,4,9,8,15,11,6,3,5,18,17,10,2,19/rA:20nCOCCCCCCCNCCCCCCFBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s6;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15BrFNO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17315 |
Area: | 477.598 |
Solvation: | -4.76681 |
Coulombic: | -30.1147 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.188 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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