An official website of the United States government

CID 42057308

PubChem CID
42057308
Structure
CID 42057308_small.png
Molecular Formula
Status
Non-live
Molecular Weight
264.74 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42057308.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1-(3-chlorophenyl)-3-(2-fluorophenyl)propan-2-yl]azanium

2.1.2 InChI

InChI=1S/C15H15ClFN/c16-13-6-3-4-11(8-13)9-14(18)10-12-5-1-2-7-15(12)17/h1-8,14H,9-10,18H2/p+1/t14-/m0/s1

2.1.3 InChIKey

NUQLFMLJHIMHDV-AWEZNQCLSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C15H16ClFN+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
264.74 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
264.0955304 g/mol
Property Name
Monoisotopic Mass
Property Value
264.0955304 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
249
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