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CID 52393819

PubChem CID
52393819
Structure
CID 52393819_small.png
Molecular Formula
Status
Non-live
Molecular Weight
295.37 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52393819.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-pyrrolidin-1-ium-1-ylacetamide

2.1.2 InChI

InChI=1S/C16H23FN2O2/c1-2-19(16(20)13-18-9-5-6-10-18)11-12-21-15-8-4-3-7-14(15)17/h3-4,7-8H,2,5-6,9-13H2,1H3/p+1

2.1.3 InChIKey

NSWHMQNXYJOIKA-UHFFFAOYSA-O

2.1.4 SMILES

CCN(CCOC1=CC=CC=C1F)C(=O)C[NH+]2CCCC2

2.2 Molecular Formula

C16H24FN2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
295.37 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
295.18218117 g/mol
Property Name
Monoisotopic Mass
Property Value
295.18218117 g/mol
Property Name
Topological Polar Surface Area
Property Value
34 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
321
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