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CID 48953479

PubChem CID
48953479
Structure
CID 48953479_small.png
Molecular Formula
Status
Non-live
Molecular Weight
312.29 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48953479.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H15F3N4O/c15-14(16,17)9-21-6-5-12(8-21)20-13(22)19-11-3-1-10(7-18)2-4-11/h1-4,12H,5-6,8-9H2,(H2,19,20,22)

2.1.3 InChIKey

LJDBDWDLZIYSJB-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C14H15F3N4O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.29 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
312.11979560 g/mol
Property Name
Monoisotopic Mass
Property Value
312.11979560 g/mol
Property Name
Topological Polar Surface Area
Property Value
68.2 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
437
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