[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H11F2NO5 — CID 8763367

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1c(F)cccc1F
InChIInChI=1S/C13H11F2NO5/c14-8-2-1-3-9(15)12(8)16-11(17)7-21-13(18)10-6-19-4-5-20-10/h1-3,6H,4-5,7H2,(H,16,17)
InChIKeyCTZMKZGSIOGFFH-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.33
Rot. Bonds4

About [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 8763367) has the molecular formula C13H11F2NO5 and a molecular weight of 299.23 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID8763367
Molecular FormulaC13H11F2NO5
Molecular Weight299.23 g/mol
Exact Mass299.06
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1c(F)cccc1F
InChIInChI=1S/C13H11F2NO5/c14-8-2-1-3-9(15)12(8)16-11(17)7-21-13(18)10-6-19-4-5-20-10/h1-3,6H,4-5,7H2,(H,16,17)
InChIKeyCTZMKZGSIOGFFH-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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Related Compounds

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763450
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341842
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2127756
[2-(3-acetamidoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825491
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341213
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2344881
[2-(benzhydrylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353435
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763397
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395510
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628769
[2-[[(1R)-1,2-diphenylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8520166
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555034

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 8763367) is [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is CTZMKZGSIOGFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO5/c14-8-2-1-3-9(15)12(8)16-11(17)7-21-13(18)10-6-19-4-5-20-10/h1-3,6H,4-5,7H2,(H,16,17).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(2,6-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-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 8763367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).