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Chemical ID: 4506447
Chemical ID:
4506447
Name [?]:
N-[(3-ethoxy-4-methoxy-phenyl)methyl]-3,4-difluoro-aniline
SMILES [?]:
CCOc1cc(ccc1OC)CNc2ccc(c(c2)F)F
InChi [?]:
InChI=1/C16H17F2NO2/c1-3-21-16-8-11(4-7-15(16)20-2)10-19-12-5-6-13(17)14(18)9-12/h4-9,19H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,7,15,16,8,5,19,12,6,14,17,18,9,4,21,20,13,10,3/rA:21nCCOCCCCCCOCCNCCCCCCFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;s13;s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17F2NO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.944 |
Area: | 490.536 |
Solvation: | -6.31941 |
Coulombic: | -33.6956 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.309 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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