[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate

C13H13F2NO3 — CID 8673283

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C13H13F2NO3/c1-2-3-4-13(18)19-8-12(17)16-11-7-9(14)5-6-10(11)15/h3-7H,2,8H2,1H3,(H,16,17)/b4-3+
InChIKeySSXGGCCURRBKOI-ONEGZZNKSA-N
MW269.25 g/mol
LogP2.41
Rot. Bonds5

About [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate

[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 8673283) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate
PubChem CID8673283
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C13H13F2NO3/c1-2-3-4-13(18)19-8-12(17)16-11-7-9(14)5-6-10(11)15/h3-7H,2,8H2,1H3,(H,16,17)/b4-3+
InChIKeySSXGGCCURRBKOI-ONEGZZNKSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
CID 8673210
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851792
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273684
N-(2,5-difluorophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 16552755
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791318
3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860704
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673185
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2506722

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate (CID 8673283) is [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is SSXGGCCURRBKOI-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-2-3-4-13(18)19-8-12(17)16-11-7-9(14)5-6-10(11)15/h3-7H,2,8H2,1H3,(H,16,17)/b4-3+.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 269.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate is sourced from PubChem (CID 8673283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).