dimethyl 2-(2,2,2-trifluoroethyl)propanedioate

C7H9F3O4 — CID 84723618

IUPACdimethyl 2-(2,2,2-trifluoroethyl)propanedioate
SMILESCOC(=O)C(CC(F)(F)F)C(=O)OC
InChIInChI=1S/C7H9F3O4/c1-13-5(11)4(6(12)14-2)3-7(8,9)10/h4H,3H2,1-2H3
InChIKeySDSHSYNWKQWBCV-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.90
Rot. Bonds3

About dimethyl 2-(2,2,2-trifluoroethyl)propanedioate

dimethyl 2-(2,2,2-trifluoroethyl)propanedioate (PubChem CID 84723618) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is dimethyl 2-(2,2,2-trifluoroethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2,2-trifluoroethyl)propanedioate
PubChem CID84723618
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Namedimethyl 2-(2,2,2-trifluoroethyl)propanedioate
SMILESCOC(=O)C(CC(F)(F)F)C(=O)OC
InChIInChI=1S/C7H9F3O4/c1-13-5(11)4(6(12)14-2)3-7(8,9)10/h4H,3H2,1-2H3
InChIKeySDSHSYNWKQWBCV-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl 2-(2,2,2-trifluoroethyl)propanedioate?
The IUPAC name of dimethyl 2-(2,2,2-trifluoroethyl)propanedioate (CID 84723618) is dimethyl 2-(2,2,2-trifluoroethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2,2,2-trifluoroethyl)propanedioate?
The canonical SMILES for dimethyl 2-(2,2,2-trifluoroethyl)propanedioate is COC(=O)C(CC(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-(2,2,2-trifluoroethyl)propanedioate?
The InChIKey is SDSHSYNWKQWBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c1-13-5(11)4(6(12)14-2)3-7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of dimethyl 2-(2,2,2-trifluoroethyl)propanedioate?
dimethyl 2-(2,2,2-trifluoroethyl)propanedioate has a molecular weight of 214.14 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2,2-trifluoroethyl)propanedioate is sourced from PubChem (CID 84723618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).