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CID 42057459

PubChem CID
42057459
Structure
CID 42057459_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.35 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42057459.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)propan-2-yl]azanium

2.1.2 InChI

InChI=1S/C17H20FNO2/c1-20-16-7-8-17(21-2)13(11-16)10-15(19)9-12-3-5-14(18)6-4-12/h3-8,11,15H,9-10,19H2,1-2H3/p+1/t15-/m0/s1

2.1.3 InChIKey

BYCUPUIPLUCZKI-HNNXBMFYSA-O

2.1.4 SMILES

COC1=CC(=C(C=C1)OC)C[C@H](CC2=CC=C(C=C2)F)[NH3+]

2.2 Molecular Formula

C17H21FNO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.35 g/mol
Property Name
XLogP3
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
290.15563207 g/mol
Property Name
Monoisotopic Mass
Property Value
290.15563207 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
295
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