ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7109601

Chemical ID:

7109601

Name [?]:

N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(p-tolyl)methanamine

SMILES [?]:

Cc1ccc(cc1)CNCc2ccccc2OCc3ccc(cc3)F

InChi [?]:

InChI=1/C22H22FNO/c1-17-6-8-18(9-7-17)14-24-15-20-4-2-3-5-22(20)25-16-19-10-12-21(23)13-11-19/h2-13,24H,14-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,12,15,3,7,4,6,20,24,21,23,8,10,18,2,5,19,11,22,16,25,9,17/E:(6,7)(8,9)(10,11)(12,13)/rA:25nCCCCCCCCNCCCCCCCOCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂FNO
All Atoms:	47
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.258
Area:	574.709
Solvation:	-4.10976
Coulombic:	-23.3046

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	335.415
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.47
LogP (Chemaxon):	5.48

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value