An official website of the United States government

CID 48953474

PubChem CID
48953474
Structure
CID 48953474_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 48953474.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChIKey

UMAMZUHSPQWWFY-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC(=C1)NC(=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