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CID 40427897

PubChem CID
40427897
Structure
CID 40427897_small.png
Molecular Formula
Status
Non-live
Molecular Weight
194.27 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40427897.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3-fluorophenyl)methyl]piperidin-1-ium

2.1.2 InChI

InChI=1S/C12H16FN/c13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10/h1-3,9-10,14H,4-8H2/p+1

2.1.3 InChIKey

ZXAPMANOWGBURM-UHFFFAOYSA-O

2.1.4 SMILES

C1C[NH2+]CCC1CC2=CC(=CC=C2)F

2.2 Molecular Formula

C12H17FN+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
194.27 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
194.134502709 g/mol
Property Name
Monoisotopic Mass
Property Value
194.134502709 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
166
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