ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6446928

CCc1ccc(cc1)NCc2cc(c(c(c2)Br)OCc3ccc(cc3)F)Br

Chemical ID:

6446928

Name [?]:

N-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-ethyl-aniline

SMILES [?]:

CCc1ccc(cc1)NCc2cc(c(c(c2)Br)OCc3ccc(cc3)F)Br

InChi [?]:

InChI=1/C22H20Br2FNO/c1-2-15-5-9-19(10-6-15)26-13-17-11-20(23)22(21(24)12-17)27-14-16-3-7-18(25)8-4-16/h3-12,26H,2,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,21,25,4,8,22,24,5,7,12,16,10,19,3,20,11,23,6,13,15,14,27,17,26,9,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)(23,24)/rA:27nCCCCCCCCNCCCCCCCBrOCCCCCCCFBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s15;s14;s18;s19;s20;d21;s22;d23;d20s24;s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀Br₂FNO
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1526
Area:	622.965
Solvation:	-3.42153
Coulombic:	-26.7846

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	493.207
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.66
LogP (Chemaxon):	7.51

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