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CID 48953482

PubChem CID
48953482
Structure
CID 48953482_small.png
Molecular Formula
Status
Non-live
Molecular Weight
317.31 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48953482.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H18F3N3O2/c1-22-12-5-3-2-4-11(12)19-13(21)18-10-6-7-20(8-10)9-14(15,16)17/h2-5,10H,6-9H2,1H3,(H2,18,19,21)

2.1.3 InChIKey

QSODCIILYBZJMA-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC=C1NC(=O)NC2CCN(C2)CC(F)(F)F

2.2 Molecular Formula

C14H18F3N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
317.31 g/mol
Property Name
XLogP3-AA
Property Value
2.2
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
4
Property Name
Exact Mass
Property Value
317.13511131 g/mol
Property Name
Monoisotopic Mass
Property Value
317.13511131 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.6 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
379
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