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CID 47444900

PubChem CID
47444900
Structure
CID 47444900_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.27 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47444900.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(5-acetamido-2,4-difluorophenyl)-3-methylbutanamide

2.1.2 InChI

InChI=1S/C13H16F2N2O2/c1-7(2)4-13(19)17-12-6-11(16-8(3)18)9(14)5-10(12)15/h5-7H,4H2,1-3H3,(H,16,18)(H,17,19)

2.1.3 InChIKey

POEJHVCARDYQQU-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CC(=O)NC1=C(C=C(C(=C1)NC(=O)C)F)F

2.2 Molecular Formula

C13H16F2N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.27 g/mol
Property Name
XLogP3-AA
Property Value
1.7
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
4
Property Name
Exact Mass
Property Value
270.11798408 g/mol
Property Name
Monoisotopic Mass
Property Value
270.11798408 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
337
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