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CID 42057325

PubChem CID
42057325
Structure
CID 42057325_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.35 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42057325.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-1-(2-ethoxyphenyl)-3-(2-fluorophenyl)propan-2-yl]azanium

2.1.2 InChI

InChI=1S/C17H20FNO/c1-2-20-17-10-6-4-8-14(17)12-15(19)11-13-7-3-5-9-16(13)18/h3-10,15H,2,11-12,19H2,1H3/p+1/t15-/m0/s1

2.1.3 InChIKey

TVSZOHLSNHTWBJ-HNNXBMFYSA-O

2.1.4 SMILES

CCOC1=CC=CC=C1C[C@H](CC2=CC=CC=C2F)[NH3+]

2.2 Molecular Formula

C17H21FNO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.35 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
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
274.16071746 g/mol
Property Name
Monoisotopic Mass
Property Value
274.16071746 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
274
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