[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate

C11H11BrFNO3 — CID 68627693

IUPAC[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO3/c1-7(15)17-6-11(16)14-5-8-2-3-10(13)9(12)4-8/h2-4H,5-6H2,1H3,(H,14,16)
InChIKeyJANCALQHIHFSCQ-UHFFFAOYSA-N
MW304.12 g/mol
LogP1.77
Rot. Bonds4

About [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate

[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate (PubChem CID 68627693) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate
PubChem CID68627693
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO3/c1-7(15)17-6-11(16)14-5-8-2-3-10(13)9(12)4-8/h2-4H,5-6H2,1H3,(H,14,16)
InChIKeyJANCALQHIHFSCQ-UHFFFAOYSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate (CID 68627693) is [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NCc1ccc(F)c(Br)c1.
What is the InChIKey of [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate?
The InChIKey is JANCALQHIHFSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-7(15)17-6-11(16)14-5-8-2-3-10(13)9(12)4-8/h2-4H,5-6H2,1H3,(H,14,16).
What are the key properties of [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate?
[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate has a molecular weight of 304.12 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 68627693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).