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CID 39360639

PubChem CID
39360639
Structure
CID 39360639_small.png
Molecular Formula
Status
Non-live
Molecular Weight
260.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39360639.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(4-fluorophenyl)-1-(pyridin-2-ylmethylamino)propan-2-ol

2.1.2 InChI

InChI=1S/C15H17FN2O/c1-15(19,12-5-7-13(16)8-6-12)11-17-10-14-4-2-3-9-18-14/h2-9,17,19H,10-11H2,1H3/t15-/m1/s1

2.1.3 InChIKey

WHWJPMDVYVHLEV-OAHLLOKOSA-N

2.1.4 SMILES

C[C@@](CNCC1=CC=CC=N1)(C2=CC=C(C=C2)F)O

2.2 Molecular Formula

C15H17FN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.31 g/mol
Property Name
XLogP3-AA
Property Value
1.4
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
5
Property Name
Exact Mass
Property Value
260.13249133 g/mol
Property Name
Monoisotopic Mass
Property Value
260.13249133 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
269
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