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Chemical ID: 4178813
Chemical ID:
4178813
Name [?]:
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-aniline
SMILES [?]:
COc1ccc(c(c1)OC)CNc2ccc(c(c2)Cl)F
InChi [?]:
InChI=1/C15H15ClFNO2/c1-19-12-5-3-10(15(8-12)20-2)9-18-11-4-6-14(17)13(16)7-11/h3-8,18H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,14,4,15,18,8,11,6,13,3,17,16,7,19,20,12,2,9/rA:20nCOCCCCCCOCCNCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;s12;s13;d14;s15;d16;d13s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15ClFNO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.69941 |
Area: | 486.99 |
Solvation: | -4.47533 |
Coulombic: | -30.664 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.736 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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