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Chemical ID: 7109798
Chemical ID:
7109798
Name [?]:
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)-methanamine
SMILES [?]:
COc1ccc(cc1)CNCc2cc(ccc2OCc3ccccc3F)Cl
InChi [?]:
InChI=1/C22H21ClFNO2/c1-26-20-9-6-16(7-10-20)13-25-14-18-12-19(23)8-11-22(18)27-15-17-4-2-3-5-21(17)24/h2-12,25H,13-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,23,21,24,5,7,15,4,8,16,13,9,11,19,6,20,12,14,3,25,17,27,26,10,2,18/E:(6,7)(9,10)/rA:27nCOCCCCCCCNCCCCCCCOCCCCCCCFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s25;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClFNO2 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.734 |
Area: | 617.895 |
Solvation: | -4.71341 |
Coulombic: | -30.6012 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.859 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.57 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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