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CID 28415814

PubChem CID
28415814
Structure
CID 28415814_small.png
Molecular Formula
Status
Non-live
Molecular Weight
223.31 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28415814.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R)-1-(2-fluoro-6-piperidin-1-ylphenyl)ethyl]azanium

2.1.2 InChI

InChI=1S/C13H19FN2/c1-10(15)13-11(14)6-5-7-12(13)16-8-3-2-4-9-16/h5-7,10H,2-4,8-9,15H2,1H3/p+1/t10-/m1/s1

2.1.3 InChIKey

WISGBJFVMZOVCK-SNVBAGLBSA-O

2.1.4 SMILES

C[C@H](C1=C(C=CC=C1F)N2CCCCC2)[NH3+]

2.2 Molecular Formula

C13H20FN2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
223.31 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
223.16105181 g/mol
Property Name
Monoisotopic Mass
Property Value
223.16105181 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.9 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
216
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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