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CID 60747522

PubChem CID
60747522
Structure
CID 60747522_small.png
Molecular Formula
Status
Non-live
Molecular Weight
305.27 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60747522.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(2-hydroxyethyl)piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone

2.1.2 InChI

InChI=1S/C14H15F4NO2/c15-10-7-9(11(16)13(18)12(10)17)14(21)19-5-2-1-3-8(19)4-6-20/h7-8,20H,1-6H2

2.1.3 InChIKey

NINGEHSSYRWQBJ-UHFFFAOYSA-N

2.1.4 SMILES

C1CCN(C(C1)CCO)C(=O)C2=CC(=C(C(=C2F)F)F)F

2.2 Molecular Formula

C14H15F4NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
305.27 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
305.10389137 g/mol
Property Name
Monoisotopic Mass
Property Value
305.10389137 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
371
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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