[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate

C12H11BrFNO3 — CID 2508232

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO3/c1-2-3-12(17)18-7-11(16)15-10-5-4-8(13)6-9(10)14/h2-6H,7H2,1H3,(H,15,16)/b3-2+
InChIKeyQSLHRBCRUGSHKQ-NSCUHMNNSA-N
MW316.13 g/mol
LogP2.65
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2508232) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2508232
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO3/c1-2-3-12(17)18-7-11(16)15-10-5-4-8(13)6-9(10)14/h2-6H,7H2,1H3,(H,15,16)/b3-2+
InChIKeyQSLHRBCRUGSHKQ-NSCUHMNNSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.65
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-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate (CID 2508232) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is QSLHRBCRUGSHKQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c1-2-3-12(17)18-7-11(16)15-10-5-4-8(13)6-9(10)14/h2-6H,7H2,1H3,(H,15,16)/b3-2+.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 316.13 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2508232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).