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CID 39382028

PubChem CID
39382028
Structure
CID 39382028_small.png
Molecular Formula
Status
Non-live
Molecular Weight
282.35 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39382028.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(3-fluoroanilino)-N-(3-propan-2-yloxypropyl)propanamide

2.1.2 InChI

InChI=1S/C15H23FN2O2/c1-11(2)20-9-5-8-17-15(19)12(3)18-14-7-4-6-13(16)10-14/h4,6-7,10-12,18H,5,8-9H2,1-3H3,(H,17,19)/t12-/m1/s1

2.1.3 InChIKey

ZAGVRBIMDZVYGN-GFCCVEGCSA-N

2.1.4 SMILES

C[C@H](C(=O)NCCCOC(C)C)NC1=CC(=CC=C1)F

2.2 Molecular Formula

C15H23FN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
282.35 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
8
Property Name
Exact Mass
Property Value
282.17435614 g/mol
Property Name
Monoisotopic Mass
Property Value
282.17435614 g/mol
Property Name
Topological Polar Surface Area
Property Value
50.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
287
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