[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H8F5NO5 — CID 8763450

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO5/c14-7-8(15)10(17)12(11(18)9(7)16)19-6(20)4-24-13(21)5-3-22-1-2-23-5/h3H,1-2,4H2,(H,19,20)
InChIKeyCOHWYOXUSCKMCH-UHFFFAOYSA-N
MW353.20 g/mol
LogP1.75
Rot. Bonds4

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 8763450) has the molecular formula C13H8F5NO5 and a molecular weight of 353.20 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID8763450
Molecular FormulaC13H8F5NO5
Molecular Weight353.20 g/mol
Exact Mass353.03
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO5/c14-7-8(15)10(17)12(11(18)9(7)16)19-6(20)4-24-13(21)5-3-22-1-2-23-5/h3H,1-2,4H2,(H,19,20)
InChIKeyCOHWYOXUSCKMCH-UHFFFAOYSA-N
XLogP1.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763367
[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-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2127756
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353609
[2-(3-acetamidoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825491
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341842
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2344881
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395498
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2583998
[2-(benzhydrylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353435
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395566

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 8763450) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is COHWYOXUSCKMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO5/c14-7-8(15)10(17)12(11(18)9(7)16)19-6(20)4-24-13(21)5-3-22-1-2-23-5/h3H,1-2,4H2,(H,19,20).
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 353.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 8763450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).