An official website of the United States government

CID 51412677

PubChem CID
51412677
Structure
CID 51412677_small.png
Molecular Formula
Status
Non-live
Molecular Weight
356.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51412677.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-ethyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

2.1.2 InChI

InChI=1S/C19H27F3N2O/c1-3-5-7-15(4-2)18(25)24-12-10-23(11-13-24)17-9-6-8-16(14-17)19(20,21)22/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3/t15-/m0/s1

2.1.3 InChIKey

MEMNLYBKJZHMAJ-HNNXBMFYSA-N

2.1.4 SMILES

CCCC[C@H](CC)C(=O)N1CCN(CC1)C2=CC=CC(=C2)C(F)(F)F

2.2 Molecular Formula

C19H27F3N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
356.4 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
356.20754798 g/mol
Property Name
Monoisotopic Mass
Property Value
356.20754798 g/mol
Property Name
Topological Polar Surface Area
Property Value
23.6 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
419
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