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Chemical ID: 5760248

Chemical ID:

5760248

Name [?]:

1-(4-bromo-2,6-difluoro-phenoxy)-3-(2,6-dimethyl-1-piperidyl)-propan-2-ol

SMILES [?]:

CC1CCCC(N1CC(COc2c(cc(cc2F)Br)F)O)C

InChi [?]:

InChI=1/C16H22BrF2NO2/c1-10-4-3-5-11(2)20(10)8-13(21)9-22-16-14(18)6-12(17)7-15(16)19/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,4,3,5,14,16,8,10,2,6,15,9,13,17,12,19,20,18,7,21,11/E:(1,2)(4,5)(6,7)(10,11)(14,15)(18,19)/rA:22cCCCCCCNCCCOCCCCCCFBrFOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;s13;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂BrF₂NO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	3

ZAP Information [?]

Total:	6.59283
Area:	506.394
Solvation:	-6.06703
Coulombic:	-35.7978

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	378.252
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.02
LogP (Chemaxon):	4.02

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