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CID 39242083

PubChem CID
39242083
Structure
CID 39242083_small.png
Molecular Formula
Status
Non-live
Molecular Weight
208.27 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39242083.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(R)-cyclopentyl-(4-fluoro-3-methylphenyl)methanol

2.1.2 InChI

InChI=1S/C13H17FO/c1-9-8-11(6-7-12(9)14)13(15)10-4-2-3-5-10/h6-8,10,13,15H,2-5H2,1H3/t13-/m1/s1

2.1.3 InChIKey

PTYDSDDPLNLOJF-CYBMUJFWSA-N

2.1.4 SMILES

CC1=C(C=CC(=C1)[C@@H](C2CCCC2)O)F

2.2 Molecular Formula

C13H17FO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
208.27 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
208.126343324 g/mol
Property Name
Monoisotopic Mass
Property Value
208.126343324 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
201
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