An official website of the United States government

CID 44781519

PubChem CID
44781519
Structure
CID 44781519_small.png
Molecular Formula
Status
Non-live
Molecular Weight
389.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44781519.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]ethanone

2.1.2 InChI

InChI=1S/C22H22F3NO2/c1-15(27)18-4-6-19(7-5-18)21(28)26-12-10-17(11-13-26)14-16-2-8-20(9-3-16)22(23,24)25/h2-9,17H,10-14H2,1H3

2.1.3 InChIKey

USXLAODBRPCEJR-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)C1=CC=C(C=C1)C(=O)N2CCC(CC2)CC3=CC=C(C=C3)C(F)(F)F

2.2 Molecular Formula

C22H22F3NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
389.4 g/mol
Property Name
XLogP3-AA
Property Value
4.7
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
4
Property Name
Exact Mass
Property Value
389.16026343 g/mol
Property Name
Monoisotopic Mass
Property Value
389.16026343 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.4 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
538
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