An official website of the United States government

CID 39245451

PubChem CID
39245451
Structure
CID 39245451_small.png
Molecular Formula
Status
Non-live
Molecular Weight
222.30 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39245451.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(S)-cyclohexyl-(4-fluoro-3-methylphenyl)methanol

2.1.2 InChI

InChI=1S/C14H19FO/c1-10-9-12(7-8-13(10)15)14(16)11-5-3-2-4-6-11/h7-9,11,14,16H,2-6H2,1H3/t14-/m0/s1

2.1.3 InChIKey

FGGNDTJNVHJYLQ-AWEZNQCLSA-N

2.1.4 SMILES

CC1=C(C=CC(=C1)[C@H](C2CCCCC2)O)F

2.2 Molecular Formula

C14H19FO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
222.30 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
222.141993387 g/mol
Property Name
Monoisotopic Mass
Property Value
222.141993387 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.2 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
213
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