An official website of the United States government

CID 40475662

PubChem CID
40475662
Structure
CID 40475662_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.22 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40475662.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C14H10F3NO3/c15-14(16,17)11-3-1-2-9(6-11)7-18-8-10(13(20)21)4-5-12(18)19/h1-6,8H,7H2,(H,20,21)/p-1

2.1.3 InChIKey

NYZVOKKBFUJNPZ-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC(=CC(=C1)C(F)(F)F)CN2C=C(C=CC2=O)C(=O)[O-]

2.2 Molecular Formula

C14H9F3NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.22 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
296.05345264 g/mol
Property Name
Monoisotopic Mass
Property Value
296.05345264 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
491
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