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CID 47456944

PubChem CID
47456944
Structure
CID 47456944_small.png
Molecular Formula
Status
Non-live
Molecular Weight
292.27 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47456944.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(3-methylbutan-2-yl)urea

2.1.2 InChI

InChI=1S/C13H16F4N2O/c1-7(2)8(3)18-12(20)19-9-4-5-11(14)10(6-9)13(15,16)17/h4-8H,1-3H3,(H2,18,19,20)

2.1.3 InChIKey

FAOZVNWBQAZQES-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)C(C)NC(=O)NC1=CC(=C(C=C1)F)C(F)(F)F

2.2 Molecular Formula

C13H16F4N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
292.27 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
292.11987579 g/mol
Property Name
Monoisotopic Mass
Property Value
292.11987579 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
333
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
1
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