Chemical ID: 7106442

COc1cc(cc(c1OCc2ccccc2F)Cl)CNC3CC3
Chemical ID:
7106442
Name [?]:
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxy-phenyl]methyl]cyclopropanamine
SMILES [?]:
COc1cc(cc(c1OCc2ccccc2F)Cl)CNC3CC3
InChi [?]:
InChI=1/C18H19ClFNO2/c1-22-17-9-12(10-21-14-6-7-14)8-15(19)18(17)23-11-13-4-2-3-5-16(13)20/h2-5,8-9,14,21H,6-7,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,15,22,23,6,4,19,10,5,11,21,7,16,3,8,18,17,20,2,9/E:(6,7)/rA:23nCOCCCCCCOCCCCCCCFClCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s7;s5;s19;s20;s21;s21s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19ClFNO2
All Atoms:42
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.54191
Area:550.111
Solvation:-4.21088
Coulombic:-30.1891
Bond Count [?]
All:25
Single:19
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:335.8
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.13
LogP (Chemaxon):3.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue