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CID 52344636

PubChem CID
52344636
Structure
CID 52344636_small.png
Molecular Formula
Status
Non-live
Molecular Weight
271.33 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52344636.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-1-(2,5-difluorophenyl)ethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

2.1.2 InChI

InChI=1S/C14H20F2N2O/c1-4-7-17-14(19)9-18(3)10(2)12-8-11(15)5-6-13(12)16/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,19)/p+1/t10-/m0/s1

2.1.3 InChIKey

MQYWXWKEFXIFML-JTQLQIEISA-O

2.1.4 SMILES

CCCNC(=O)C[NH+](C)[C@@H](C)C1=C(C=CC(=C1)F)F

2.2 Molecular Formula

C14H21F2N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
271.33 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
271.16219462 g/mol
Property Name
Monoisotopic Mass
Property Value
271.16219462 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.5 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
289
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