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CID 47467156

PubChem CID
47467156
Structure
CID 47467156_small.png
Molecular Formula
Status
Non-live
Molecular Weight
258.72 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47467156.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-chloro-2-fluorophenyl)-1-methyl-1-(2-methylpropyl)urea

2.1.2 InChI

InChI=1S/C12H16ClFN2O/c1-8(2)7-16(3)12(17)15-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,17)

2.1.3 InChIKey

CKISALJHUZBMGI-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN(C)C(=O)NC1=C(C=C(C=C1)Cl)F

2.2 Molecular Formula

C12H16ClFN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
258.72 g/mol
Property Name
XLogP3
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
258.0935190 g/mol
Property Name
Monoisotopic Mass
Property Value
258.0935190 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.3 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
263
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
0
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