4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione

C12H13BrFN3O2 — CID 66111348

IUPAC4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1cc(F)c(Br)cc1N
InChIInChI=1S/C12H13BrFN3O2/c1-2-9-12(19)16-11(18)5-17(9)10-4-7(14)6(13)3-8(10)15/h3-4,9H,2,5,15H2,1H3,(H,16,18,19)
InChIKeyNWMRWMXUSFDSHZ-UHFFFAOYSA-N
MW330.16 g/mol
LogP1.41
Rot. Bonds2

About 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione

4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione (PubChem CID 66111348) has the molecular formula C12H13BrFN3O2 and a molecular weight of 330.16 g/mol. Its IUPAC name is 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
PubChem CID66111348
Molecular FormulaC12H13BrFN3O2
Molecular Weight330.16 g/mol
Exact Mass329.02
IUPAC Name4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1cc(F)c(Br)cc1N
InChIInChI=1S/C12H13BrFN3O2/c1-2-9-12(19)16-11(18)5-17(9)10-4-7(14)6(13)3-8(10)15/h3-4,9H,2,5,15H2,1H3,(H,16,18,19)
InChIKeyNWMRWMXUSFDSHZ-UHFFFAOYSA-N
XLogP1.41
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione 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 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione (CID 66111348) is 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1cc(F)c(Br)cc1N.
What is the InChIKey of 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is NWMRWMXUSFDSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2/c1-2-9-12(19)16-11(18)5-17(9)10-4-7(14)6(13)3-8(10)15/h3-4,9H,2,5,15H2,1H3,(H,16,18,19).
What are the key properties of 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione?
4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 330.16 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66111348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).