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CID 39356346

PubChem CID
39356346
Structure
CID 39356346_small.png
Molecular Formula
Status
Non-live
Molecular Weight
253.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39356346.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-fluorophenyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide

2.1.2 InChI

InChI=1S/C14H20FNO2/c1-10(2)7-13(9-17)16-14(18)8-11-3-5-12(15)6-4-11/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18)/t13-/m1/s1

2.1.3 InChIKey

URLAMLAZRABNJO-CYBMUJFWSA-N

2.1.4 SMILES

CC(C)C[C@H](CO)NC(=O)CC1=CC=C(C=C1)F

2.2 Molecular Formula

C14H20FNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
253.31 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
253.14780704 g/mol
Property Name
Monoisotopic Mass
Property Value
253.14780704 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.3 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
250
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