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CID 39385207

PubChem CID
39385207
Structure
CID 39385207_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 39385207.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C15H21F2NO2/c16-11-6-7-15(14(17)8-11)20-10-13(19)9-18-12-4-2-1-3-5-12/h6-8,12-13,18-19H,1-5,9-10H2/p+1/t13-/m1/s1

2.1.3 InChIKey

AJHRMQMDTZAHDG-CYBMUJFWSA-O

2.1.4 SMILES

C1CCC(CC1)[NH2+]C[C@H](COC2=C(C=C(C=C2)F)F)O

2.2 Molecular Formula

C15H22F2NO2+

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
2.9
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
6
Property Name
Exact Mass
Property Value
286.16186027 g/mol
Property Name
Monoisotopic Mass
Property Value
286.16186027 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
275
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