diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate

C9H13F3O5 — CID 11514419

IUPACdiethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5-6,13H,3-4H2,1-2H3
InChIKeyMJLGCAZDDADWAF-UHFFFAOYSA-N
MW258.19 g/mol
LogP0.65
Rot. Bonds5

About diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate

diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate (PubChem CID 11514419) has the molecular formula C9H13F3O5 and a molecular weight of 258.19 g/mol. Its IUPAC name is diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate
PubChem CID11514419
Molecular FormulaC9H13F3O5
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Namediethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5-6,13H,3-4H2,1-2H3
InChIKeyMJLGCAZDDADWAF-UHFFFAOYSA-N
XLogP0.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate?
The IUPAC name of diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate (CID 11514419) is diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate?
The canonical SMILES for diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(O)C(F)(F)F.
What is the InChIKey of diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate?
The InChIKey is MJLGCAZDDADWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5-6,13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate?
diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate has a molecular weight of 258.19 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)propanedioate is sourced from PubChem (CID 11514419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).