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CID 28446159

PubChem CID
28446159
Structure
CID 28446159_small.png
Molecular Formula
Status
Non-live
Molecular Weight
273.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28446159.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-propan-2-yl-N-(2,3,4-trifluorophenyl)piperidin-1-ium-4-amine

2.1.2 InChI

InChI=1S/C14H19F3N2/c1-9(2)19-7-5-10(6-8-19)18-12-4-3-11(15)13(16)14(12)17/h3-4,9-10,18H,5-8H2,1-2H3/p+1

2.1.3 InChIKey

PATUDZQLTCMVDW-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)[NH+]1CCC(CC1)NC2=C(C(=C(C=C2)F)F)F

2.2 Molecular Formula

C14H20F3N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
273.32 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
3
Property Name
Exact Mass
Property Value
273.15785813 g/mol
Property Name
Monoisotopic Mass
Property Value
273.15785813 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.5 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
280
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
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