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CID 45338292

PubChem CID
45338292
Structure
CID 45338292_small.png
Molecular Formula
Status
Non-live
Molecular Weight
406.2 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338292.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-bromo-2-fluorobenzoyl)-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C19H17BrFNO3/c20-14-6-7-15(16(21)12-14)17(23)22-10-8-19(9-11-22,18(24)25)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,24,25)

2.1.3 InChIKey

IPTPCUXUOSKOCG-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCC1(C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Br)F

2.2 Molecular Formula

C19H17BrFNO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
406.2 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
405.03758 g/mol
Property Name
Monoisotopic Mass
Property Value
405.03758 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.6 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
501
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