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CID 28180758

PubChem CID
28180758
Structure
CID 28180758_small.png
Molecular Formula
Status
Non-live
Molecular Weight
227.25 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28180758.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[7-oxo-7-(2,2,2-trifluoroethylamino)heptyl]azanium

2.1.2 InChI

InChI=1S/C9H17F3N2O/c10-9(11,12)7-14-8(15)5-3-1-2-4-6-13/h1-7,13H2,(H,14,15)/p+1

2.1.3 InChIKey

IICNMQFPFSVTLJ-UHFFFAOYSA-O

2.1.4 SMILES

C(CCC[NH3+])CCC(=O)NCC(F)(F)F

2.2 Molecular Formula

C9H18F3N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
227.25 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
227.13712269 g/mol
Property Name
Monoisotopic Mass
Property Value
227.13712269 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.7 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
183
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