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CID 39373146

PubChem CID
39373146
Structure
CID 39373146_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.33 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39373146.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(4-fluoro-3-methylphenyl)-1-(pyridin-2-ylmethylamino)propan-2-ol

2.1.2 InChI

InChI=1S/C16H19FN2O/c1-12-9-13(6-7-15(12)17)16(2,20)11-18-10-14-5-3-4-8-19-14/h3-9,18,20H,10-11H2,1-2H3/t16-/m0/s1

2.1.3 InChIKey

IIXBJQOUIFSUPD-INIZCTEOSA-N

2.1.4 SMILES

CC1=C(C=CC(=C1)[C@](C)(CNCC2=CC=CC=N2)O)F

2.2 Molecular Formula

C16H19FN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.33 g/mol
Property Name
XLogP3-AA
Property Value
1.8
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
5
Property Name
Exact Mass
Property Value
274.14814140 g/mol
Property Name
Monoisotopic Mass
Property Value
274.14814140 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
302
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