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CID 39348574

PubChem CID
39348574
Structure
CID 39348574_small.png
Molecular Formula
Status
Non-live
Molecular Weight
246.27 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39348574.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-(3,4-difluorophenoxy)-2-hydroxypropyl]-propylazanium

2.1.2 InChI

InChI=1S/C12H17F2NO2/c1-2-5-15-7-9(16)8-17-10-3-4-11(13)12(14)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3/p+1/t9-/m1/s1

2.1.3 InChIKey

XIHXZJLEBQMPND-SECBINFHSA-O

2.1.4 SMILES

CCC[NH2+]C[C@H](COC1=CC(=C(C=C1)F)F)O

2.2 Molecular Formula

C12H18F2NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
246.27 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
7
Property Name
Exact Mass
Property Value
246.13056014 g/mol
Property Name
Monoisotopic Mass
Property Value
246.13056014 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
207
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