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CID 40784479

PubChem CID
40784479
Structure
CID 40784479_small.png
Molecular Formula
Status
Non-live
Molecular Weight
234.26 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40784479.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-bis(4-fluorophenyl)ethylazanium

2.1.2 InChI

InChI=1S/C14H13F2N/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14H,9,17H2/p+1

2.1.3 InChIKey

NPESQVSQYZEASZ-UHFFFAOYSA-O

2.1.4 SMILES

C1=CC(=CC=C1C(C[NH3+])C2=CC=C(C=C2)F)F

2.2 Molecular Formula

C14H14F2N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
234.26 g/mol
Property Name
XLogP3-AA
Property Value
2.9
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
234.10943077 g/mol
Property Name
Monoisotopic Mass
Property Value
234.10943077 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
196
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