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Chemical ID: 7104118

Chemical ID:

7104118

Name [?]:

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)-methanamine

SMILES [?]:

c1cc(ccc1CNCc2cc(ccc2OCc3ccc(cc3)F)Cl)F

InChi [?]:

InChI=1/C21H18ClF2NO/c22-18-5-10-21(26-14-16-3-8-20(24)9-4-16)17(11-18)13-25-12-15-1-6-19(23)7-2-15/h1-11,25H,12-14H2

InChi Info:

AuxInfo=1/0/N:1,5,19,23,13,2,4,20,22,14,11,7,9,17,6,18,10,12,3,21,15,25,26,24,8,16/E:(1,2)(3,4)(6,7)(8,9)/rA:26nCCCCCCCNCCCCCCCOCCCCCCCFClF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈ClF₂NO
All Atoms:	44
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.98789
Area:	593.252
Solvation:	-4.84341
Coulombic:	-26.5572

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	373.823
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.81
LogP (Chemaxon):	5.67

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