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CID 48953465

PubChem CID
48953465
Structure
CID 48953465_small.png
Molecular Formula
Status
Non-live
Molecular Weight
323.26 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48953465.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

2.1.2 InChI

InChI=1S/C13H14F5N3O/c14-8-1-2-11(10(15)5-8)20-12(22)19-9-3-4-21(6-9)7-13(16,17)18/h1-2,5,9H,3-4,6-7H2,(H2,19,20,22)

2.1.3 InChIKey

OVUCCVAJLKZVQQ-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CC1NC(=O)NC2=C(C=C(C=C2)F)F)CC(F)(F)F

2.2 Molecular Formula

C13H14F5N3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
323.26 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
323.10570289 g/mol
Property Name
Monoisotopic Mass
Property Value
323.10570289 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.4 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
392
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