[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate

C12H12FNO3 — CID 2407821

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H12FNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h2-7H,8H2,1H3,(H,14,15)/b4-2+
InChIKeyLPFASMYCKDFIDE-DUXPYHPUSA-N
MW237.23 g/mol
LogP1.88
Rot. Bonds4

About [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2407821) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2407821
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H12FNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h2-7H,8H2,1H3,(H,14,15)/b4-2+
InChIKeyLPFASMYCKDFIDE-DUXPYHPUSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate (CID 2407821) is [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is LPFASMYCKDFIDE-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-2-4-12(16)17-8-11(15)14-10-6-3-5-9(13)7-10/h2-7H,8H2,1H3,(H,14,15)/b4-2+.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 237.23 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2407821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).