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CID 42056857

PubChem CID
42056857
Structure
CID 42056857_small.png
Molecular Formula
Status
Non-live
Molecular Weight
230.30 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42056857.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1-(2-fluorophenyl)-3-phenylpropan-2-yl]azanium

2.1.2 InChI

InChI=1S/C15H16FN/c16-15-9-5-4-8-13(15)11-14(17)10-12-6-2-1-3-7-12/h1-9,14H,10-11,17H2/p+1/t14-/m0/s1

2.1.3 InChIKey

DRJOQSSYONKLIC-AWEZNQCLSA-O

2.1.4 SMILES

C1=CC=C(C=C1)C[C@@H](CC2=CC=CC=C2F)[NH3+]

2.2 Molecular Formula

C15H17FN+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
230.30 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
4
Property Name
Exact Mass
Property Value
230.134502709 g/mol
Property Name
Monoisotopic Mass
Property Value
230.134502709 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.6 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
213
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