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CID 28179171

PubChem CID
28179171
Structure
CID 28179171_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.15 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28179171.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-bromo-2-fluorobenzoyl)amino]ethyl-dimethylazanium

2.1.2 InChI

InChI=1S/C11H14BrFN2O/c1-15(2)6-5-14-11(16)9-7-8(12)3-4-10(9)13/h3-4,7H,5-6H2,1-2H3,(H,14,16)/p+1

2.1.3 InChIKey

ZFDSHMRPPLVSSB-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+](C)CCNC(=O)C1=C(C=CC(=C1)Br)F

2.2 Molecular Formula

C11H15BrFN2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.15 g/mol
Property Name
XLogP3
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
289.03518 g/mol
Property Name
Monoisotopic Mass
Property Value
289.03518 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.5 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
238
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