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CID 28334800

PubChem CID
28334800
Structure
CID 28334800_small.png
Molecular Formula
Status
Non-live
Molecular Weight
223.27 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28334800.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-fluorophenyl)-(2-oxo-2-pyrrolidin-1-ylethyl)azanium

2.1.2 InChI

InChI=1S/C12H15FN2O/c13-10-4-3-5-11(8-10)14-9-12(16)15-6-1-2-7-15/h3-5,8,14H,1-2,6-7,9H2/p+1

2.1.3 InChIKey

BDLCZVNXMYRMFX-UHFFFAOYSA-O

2.1.4 SMILES

C1CCN(C1)C(=O)C[NH2+]C2=CC(=CC=C2)F

2.2 Molecular Formula

C12H16FN2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
223.27 g/mol
Property Name
XLogP3-AA
Property Value
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
3
Property Name
Exact Mass
Property Value
223.12466630 g/mol
Property Name
Monoisotopic Mass
Property Value
223.12466630 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.9 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
241
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