triethyl 2-fluoroethane-1,1,1-tricarboxylate

C11H17FO6 — CID 24796347

IUPACtriethyl 2-fluoroethane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(CF)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H17FO6/c1-4-16-8(13)11(7-12,9(14)17-5-2)10(15)18-6-3/h4-7H2,1-3H3
InChIKeyCFORAZUBFXATJO-UHFFFAOYSA-N
MW264.25 g/mol
LogP0.63
Rot. Bonds7

About triethyl 2-fluoroethane-1,1,1-tricarboxylate

triethyl 2-fluoroethane-1,1,1-tricarboxylate (PubChem CID 24796347) has the molecular formula C11H17FO6 and a molecular weight of 264.25 g/mol. Its IUPAC name is triethyl 2-fluoroethane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-fluoroethane-1,1,1-tricarboxylate
PubChem CID24796347
Molecular FormulaC11H17FO6
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Nametriethyl 2-fluoroethane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(CF)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H17FO6/c1-4-16-8(13)11(7-12,9(14)17-5-2)10(15)18-6-3/h4-7H2,1-3H3
InChIKeyCFORAZUBFXATJO-UHFFFAOYSA-N
XLogP0.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917

Frequently Asked Questions

What is the IUPAC name of triethyl 2-fluoroethane-1,1,1-tricarboxylate?
The IUPAC name of triethyl 2-fluoroethane-1,1,1-tricarboxylate (CID 24796347) is triethyl 2-fluoroethane-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl 2-fluoroethane-1,1,1-tricarboxylate?
The canonical SMILES for triethyl 2-fluoroethane-1,1,1-tricarboxylate is CCOC(=O)C(CF)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-fluoroethane-1,1,1-tricarboxylate?
The InChIKey is CFORAZUBFXATJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO6/c1-4-16-8(13)11(7-12,9(14)17-5-2)10(15)18-6-3/h4-7H2,1-3H3.
What are the key properties of triethyl 2-fluoroethane-1,1,1-tricarboxylate?
triethyl 2-fluoroethane-1,1,1-tricarboxylate has a molecular weight of 264.25 g/mol, XLogP of 0.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-fluoroethane-1,1,1-tricarboxylate is sourced from PubChem (CID 24796347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).