An official website of the United States government

CID 42079015

PubChem CID
42079015
Structure
CID 42079015_small.png
Molecular Formula
Status
Non-live
Molecular Weight
211.26 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42079015.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-4-(3-fluorophenyl)morpholin-2-yl]methylazanium

2.1.2 InChI

InChI=1S/C11H15FN2O/c12-9-2-1-3-10(6-9)14-4-5-15-11(7-13)8-14/h1-3,6,11H,4-5,7-8,13H2/p+1/t11-/m0/s1

2.1.3 InChIKey

CEJWBZWAAAECTA-NSHDSACASA-O

2.1.4 SMILES

C1CO[C@H](CN1C2=CC(=CC=C2)F)C[NH3+]

2.2 Molecular Formula

C11H16FN2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
211.26 g/mol
Property Name
XLogP3-AA
Property Value
0.9
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
2
Property Name
Exact Mass
Property Value
211.12466630 g/mol
Property Name
Monoisotopic Mass
Property Value
211.12466630 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.1 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
203
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