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CID 40799869

PubChem CID
40799869
Structure
CID 40799869_small.png
Molecular Formula
Status
Non-live
Molecular Weight
256.22 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40799869.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[acetyl(ethyl)amino]-2-(3,4-difluorophenyl)acetate

2.1.2 InChI

InChI=1S/C12H13F2NO3/c1-3-15(7(2)16)11(12(17)18)8-4-5-9(13)10(14)6-8/h4-6,11H,3H2,1-2H3,(H,17,18)/p-1/t11-/m1/s1

2.1.3 InChIKey

BNAVPWVXJNYXRJ-LLVKDONJSA-M

2.1.4 SMILES

CCN([C@H](C1=CC(=C(C=C1)F)F)C(=O)[O-])C(=O)C

2.2 Molecular Formula

C12H12F2NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
256.22 g/mol
Property Name
XLogP3-AA
Property Value
2.2
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
3
Property Name
Exact Mass
Property Value
256.07852457 g/mol
Property Name
Monoisotopic Mass
Property Value
256.07852457 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
319
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