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CID 61662179

PubChem CID
61662179
Structure
CID 61662179_small.png
Molecular Formula
Status
Non-live
Molecular Weight
301.79 g/mol
Dates
  • Create:
    2012-10-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 61662179.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2-chloro-4-fluorophenyl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

2.1.2 InChI

InChI=1S/C14H21ClFN3O/c1-10(2)8-19(6-5-14(17)18-20)9-11-3-4-12(16)7-13(11)15/h3-4,7,10,20H,5-6,8-9H2,1-2H3,(H2,17,18)

2.1.3 InChIKey

DGQYFZPBBPJOTM-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN(CC/C(=N/O)/N)CC1=C(C=C(C=C1)F)Cl

2.2 Molecular Formula

C14H21ClFN3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
301.79 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
301.1357182 g/mol
Property Name
Monoisotopic Mass
Property Value
301.1357182 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
315
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
1
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