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CID 28659114

PubChem CID
28659114
Structure
CID 28659114_small.png
Molecular Formula
Status
Non-live
Molecular Weight
242.31 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28659114.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R)-2,3-dihydro-1H-inden-1-yl]-[(3-fluorophenyl)methyl]azanium

2.1.2 InChI

InChI=1S/C16H16FN/c17-14-6-3-4-12(10-14)11-18-16-9-8-13-5-1-2-7-15(13)16/h1-7,10,16,18H,8-9,11H2/p+1/t16-/m1/s1

2.1.3 InChIKey

GDVNBOUFLZVVGC-MRXNPFEDSA-O

2.1.4 SMILES

C1CC2=CC=CC=C2[C@@H]1[NH2+]CC3=CC(=CC=C3)F

2.2 Molecular Formula

C16H17FN+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
242.31 g/mol
Property Name
XLogP3-AA
Property Value
3.3
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
3
Property Name
Exact Mass
Property Value
242.134502709 g/mol
Property Name
Monoisotopic Mass
Property Value
242.134502709 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
268
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