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CID 36031979

PubChem CID
36031979
Structure
CID 36031979_small.png
Molecular Formula
Status
Non-live
Molecular Weight
286.34 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 36031979.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(3,5-dimethylanilino)-N-(3-fluorophenyl)propanamide

2.1.2 InChI

InChI=1S/C17H19FN2O/c1-11-7-12(2)9-16(8-11)19-13(3)17(21)20-15-6-4-5-14(18)10-15/h4-10,13,19H,1-3H3,(H,20,21)/t13-/m1/s1

2.1.3 InChIKey

DDRXLLWAEUSNSD-CYBMUJFWSA-N

2.1.4 SMILES

CC1=CC(=CC(=C1)N[C@H](C)C(=O)NC2=CC(=CC=C2)F)C

2.2 Molecular Formula

C17H19FN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.34 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
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
286.14814140 g/mol
Property Name
Monoisotopic Mass
Property Value
286.14814140 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
340
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