[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H11F2NO5 — CID 2584018

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H11F2NO5/c14-9-2-1-8(5-10(9)15)16-12(17)7-21-13(18)11-6-19-3-4-20-11/h1-2,5-6H,3-4,7H2,(H,16,17)
InChIKeyOCPYQBXKRGRQEZ-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.33
Rot. Bonds4

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2584018) has the molecular formula C13H11F2NO5 and a molecular weight of 299.23 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2584018
Molecular FormulaC13H11F2NO5
Molecular Weight299.23 g/mol
Exact Mass299.06
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H11F2NO5/c14-9-2-1-8(5-10(9)15)16-12(17)7-21-13(18)11-6-19-3-4-20-11/h1-2,5-6H,3-4,7H2,(H,16,17)
InChIKeyOCPYQBXKRGRQEZ-UHFFFAOYSA-N
XLogP1.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2584018) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is OCPYQBXKRGRQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO5/c14-9-2-1-8(5-10(9)15)16-12(17)7-21-13(18)11-6-19-3-4-20-11/h1-2,5-6H,3-4,7H2,(H,16,17).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 299.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2584018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).