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CID 29924948

PubChem CID
29924948
Structure
CID 29924948_small.png
Molecular Formula
Status
Non-live
Molecular Weight
225.19 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29924948.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2S)-2-cyano-2-(2,3-difluorophenyl)acetate

2.1.2 InChI

InChI=1S/C11H9F2NO2/c1-2-16-11(15)8(6-14)7-4-3-5-9(12)10(7)13/h3-5,8H,2H2,1H3/t8-/m1/s1

2.1.3 InChIKey

QIQFLMIKHCTQET-MRVPVSSYSA-N

2.1.4 SMILES

CCOC(=O)[C@H](C#N)C1=C(C(=CC=C1)F)F

2.2 Molecular Formula

C11H9F2NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
225.19 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
225.06013485 g/mol
Property Name
Monoisotopic Mass
Property Value
225.06013485 g/mol
Property Name
Topological Polar Surface Area
Property Value
50.1 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
300
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