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2-{2-[3,5-Di(trifluoromethyl)anilino]-2-oxoethoxy}acetic acid

PubChem CID
2732297
Structure
2-{2-[3,5-Di(trifluoromethyl)anilino]-2-oxoethoxy}acetic acid_small.png
2-{2-[3,5-Di(trifluoromethyl)anilino]-2-oxoethoxy}acetic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 2-{2-[3,5-di(trifluoromethyl)anilino]-2-oxoethoxy}acetic acid
  • Maybridge1_007495
  • MLS000850800
  • CHEMBL1895273
  • HMS562M15
Molecular Weight
345.19 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-{2-[3,5-Di(trifluoromethyl)anilino]-2-oxoethoxy}acetic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethoxy]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C12H9F6NO4/c13-11(14,15)6-1-7(12(16,17)18)3-8(2-6)19-9(20)4-23-5-10(21)22/h1-3H,4-5H2,(H,19,20)(H,21,22)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

HPEBGAMIDSNIGQ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=C(C=C(C=C1C(F)(F)F)NC(=O)COCC(=O)O)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H9F6NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
345.19 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
345.04357674 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
345.04357674 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
75.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
414
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Solubility

>51.8 [ug/mL] (The mean of the results at pH 7.4)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS