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1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine,Canonical SM

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摘 要: 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine,Canonical SMILES: CC1=CC(=C(C(=C1)Br)OCCN2CCCC2)Cl,InChI: InChI=1/C13H17BrClNO/c1-10-8-11(14)13(12(15)9-10)17-7-6-16-4-2-3-5-16/,h8-9H,2-7H2,1H3,Molecular Weight318.63718 [g/mol]Molecular Form
[Synonyms]

[Structure]
 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine,Canonical SM

[ Properties Computed from Structure]
Molecular Weight318.63718 [g/mol]
Molecular FormulaC13H17BrClNO
XLogP4.2
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count4
Exact Mass317.018204
MonoIsotopic Mass317.018204
Topological Polar Surface Area12.5
Heavy Atom Count17
Formal Charge0
Complexity236
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine
Canonical SMILES: CC1=CC(=C(C(=C1)Br)OCCN2CCCC2)Cl
InChI: InChI=1/C13H17BrClNO/c1-10-8-11(14)13(12(15)9-10)17-7-6-16-4-2-3-5-16/
h8-9H,2-7H2,1H3

 
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