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CID 60757413

PubChem CID
60757413
Structure
CID 60757413_small.png
Molecular Formula
Status
Non-live
Molecular Weight
294.4 g/mol
Dates
  • Create:
    2012-10-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 60757413.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(diethylamino)ethyl]-2-fluoro-N-(2-methylpropyl)benzamide

2.1.2 InChI

InChI=1S/C17H27FN2O/c1-5-19(6-2)11-12-20(13-14(3)4)17(21)15-9-7-8-10-16(15)18/h7-10,14H,5-6,11-13H2,1-4H3

2.1.3 InChIKey

IKXFBTZSVGJHON-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC)CCN(CC(C)C)C(=O)C1=CC=CC=C1F

2.2 Molecular Formula

C17H27FN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
294.4 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
294.21074165 g/mol
Property Name
Monoisotopic Mass
Property Value
294.21074165 g/mol
Property Name
Topological Polar Surface Area
Property Value
23.6 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
305
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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