ChemicalDetail: Details for an Individual Chemical

Download

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

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value