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CID 28446547

PubChem CID
28446547
Structure
CID 28446547_small.png
Molecular Formula
Status
Non-live
Molecular Weight
316.23 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28446547.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-bromo-2-fluorophenyl)-1-propylpiperidin-1-ium-4-amine

2.1.2 InChI

InChI=1S/C14H20BrFN2/c1-2-7-18-8-5-12(6-9-18)17-14-4-3-11(15)10-13(14)16/h3-4,10,12,17H,2,5-9H2,1H3/p+1

2.1.3 InChIKey

KJUZUZKNHWUDAI-UHFFFAOYSA-O

2.1.4 SMILES

CCC[NH+]1CCC(CC1)NC2=C(C=C(C=C2)Br)F

2.2 Molecular Formula

C14H21BrFN2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.23 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
315.08721 g/mol
Property Name
Monoisotopic Mass
Property Value
315.08721 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
244
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS