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CID 39449170

PubChem CID
39449170
Structure
CID 39449170_small.png
Molecular Formula
Status
Non-live
Molecular Weight
310.72 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39449170.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(2-chloroanilino)-N-(2,6-difluorophenyl)propanamide

2.1.2 InChI

InChI=1S/C15H13ClF2N2O/c1-9(19-13-8-3-2-5-10(13)16)15(21)20-14-11(17)6-4-7-12(14)18/h2-9,19H,1H3,(H,20,21)/t9-/m1/s1

2.1.3 InChIKey

PCBFTCMBDAGQMT-SECBINFHSA-N

2.1.4 SMILES

C[C@H](C(=O)NC1=C(C=CC=C1F)F)NC2=CC=CC=C2Cl

2.2 Molecular Formula

C15H13ClF2N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.72 g/mol
Property Name
XLogP3-AA
Property Value
4
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
310.0684471 g/mol
Property Name
Monoisotopic Mass
Property Value
310.0684471 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.1 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
349
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