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CID 69998660

PubChem CID
69998660
Structure
CID 69998660_small.png
Molecular Formula
Status
Non-live
Molecular Weight
216.16 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 69998660.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid

2.1.2 InChI

InChI=1S/C10H7F3O2/c1-5(10(14)15)4-6-7(11)2-3-8(12)9(6)13/h2-4H,1H3,(H,14,15)

2.1.3 InChIKey

RPMUBBDGPFJCLA-UHFFFAOYSA-N

2.1.4 SMILES

CC(=CC1=C(C=CC(=C1F)F)F)C(=O)O

2.2 Molecular Formula

C10H7F3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
216.16 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
216.03981395 g/mol
Property Name
Monoisotopic Mass
Property Value
216.03981395 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.3 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
278
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS