1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate

C7H8Cl3FO4 — CID 10564796

IUPAC1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate
SMILESCCOC(=O)C(F)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3FO4/c1-2-14-5(12)4(11)6(13)15-3-7(8,9)10/h4H,2-3H2,1H3
InChIKeyVAFAVDWLDFQCKJ-UHFFFAOYSA-N
MW281.49 g/mol
LogP1.80
Rot. Bonds4

About 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate

1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate (PubChem CID 10564796) has the molecular formula C7H8Cl3FO4 and a molecular weight of 281.49 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate
PubChem CID10564796
Molecular FormulaC7H8Cl3FO4
Molecular Weight281.49 g/mol
Exact Mass279.95
IUPAC Name1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate
SMILESCCOC(=O)C(F)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C7H8Cl3FO4/c1-2-14-5(12)4(11)6(13)15-3-7(8,9)10/h4H,2-3H2,1H3
InChIKeyVAFAVDWLDFQCKJ-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl dichloromalonate
CID 88384
1-Bromo-2,2,2-trichloroethyl ethyl propanedioate
CID 44649
Diisopropyl dichloromalonate
CID 7019537
Bis(trichloroethyl) malonate
CID 14249680
Diethyl 2-chloro-2-fluoropropanedioate
CID 11790541
Malonic acid, butyl 2,2-dichloroethyl ester
CID 91692830
Malonic acid, 2,2-dichloroethyl ethyl ester
CID 91705309
Malonic acid, 2,2-dichloroethyl propyl ester
CID 91728144
1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate
CID 10822456
2,2,2-Trichloroethyl 3-ethoxypropanoate
CID 19880617
Dipropyl 2,2-dichloropropanedioate
CID 23073643
Dibutyl 2,2-dichloropropanedioate
CID 23073676

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate (CID 10564796) is 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate is CCOC(=O)C(F)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate?
The InChIKey is VAFAVDWLDFQCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl3FO4/c1-2-14-5(12)4(11)6(13)15-3-7(8,9)10/h4H,2-3H2,1H3.
What are the key properties of 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate?
1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate has a molecular weight of 281.49 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2,2,2-trichloroethyl) 2-fluoropropanedioate is sourced from PubChem (CID 10564796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).