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CID 45366524

PubChem CID
45366524
Structure
CID 45366524_small.png
Molecular Formula
Status
Non-live
Molecular Weight
328.25 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45366524.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3,5-bis(trifluoromethyl)phenyl]-3-butan-2-ylurea

2.1.2 InChI

InChI=1S/C13H14F6N2O/c1-3-7(2)20-11(22)21-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-7H,3H2,1-2H3,(H2,20,21,22)

2.1.3 InChIKey

RSFKXOQAVOBVFZ-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C13H14F6N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
328.25 g/mol
Property Name
XLogP3-AA
Property Value
4
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
328.10103205 g/mol
Property Name
Monoisotopic Mass
Property Value
328.10103205 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.1 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
360
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