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CID 34648938

PubChem CID
34648938
Structure
CID 34648938_small.png
Molecular Formula
Status
Non-live
Molecular Weight
425.3 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34648938.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-bromo-4-fluorophenoxy)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone

2.1.2 InChI

InChI=1S/C19H19BrF2N2O2/c20-16-11-15(21)5-6-18(16)26-13-19(25)24-9-7-23(8-10-24)12-14-3-1-2-4-17(14)22/h1-6,11H,7-10,12-13H2

2.1.3 InChIKey

JJZHDUYUJINUGK-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCN1CC2=CC=CC=C2F)C(=O)COC3=C(C=C(C=C3)F)Br

2.2 Molecular Formula

C19H19BrF2N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
425.3 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
5
Property Name
Exact Mass
Property Value
424.05980 g/mol
Property Name
Monoisotopic Mass
Property Value
424.05980 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.8 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
463
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