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Chemical ID: 4178810
Chemical ID:
4178810
Name [?]:
3-fluoro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILES [?]:
COc1cc(cc(c1OC)OC)CNc2cccc(c2)F
InChi [?]:
InChI=1/C16H18FNO3/c1-19-14-7-11(8-15(20-2)16(14)21-3)10-18-13-6-4-5-12(17)9-13/h4-9,18H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,17,18,16,4,6,20,13,5,19,15,3,7,8,21,14,2,11,9/E:(1,2)(7,8)(14,15)(19,20)/rA:21nCOCCCCCCOCOCCNCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18FNO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.73865 |
Area: | 490.809 |
Solvation: | -6.53157 |
Coulombic: | -37.6772 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 291.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.88 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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