4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one

C13H12BrFN2O2 — CID 4881673

IUPAC4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
SMILESO=C1CN(C(=O)C=Cc2cc(Br)ccc2F)CCN1
InChIInChI=1S/C13H12BrFN2O2/c14-10-2-3-11(15)9(7-10)1-4-13(19)17-6-5-16-12(18)8-17/h1-4,7H,5-6,8H2,(H,16,18)
InChIKeyRKPNLXIGXKJKGK-UHFFFAOYSA-N
MW327.15 g/mol
LogP1.56
Rot. Bonds2

About 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one

4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one (PubChem CID 4881673) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
PubChem CID4881673
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
SMILESO=C1CN(C(=O)C=Cc2cc(Br)ccc2F)CCN1
InChIInChI=1S/C13H12BrFN2O2/c14-10-2-3-11(15)9(7-10)1-4-13(19)17-6-5-16-12(18)8-17/h1-4,7H,5-6,8H2,(H,16,18)
InChIKeyRKPNLXIGXKJKGK-UHFFFAOYSA-N
XLogP1.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one?
The IUPAC name of 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one (CID 4881673) is 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one is O=C1CN(C(=O)C=Cc2cc(Br)ccc2F)CCN1.
What is the InChIKey of 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one?
The InChIKey is RKPNLXIGXKJKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-10-2-3-11(15)9(7-10)1-4-13(19)17-6-5-16-12(18)8-17/h1-4,7H,5-6,8H2,(H,16,18).
What are the key properties of 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one?
4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one has a molecular weight of 327.15 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 4881673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).