1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

C14H16BrFN2O2 — CID 104781847

IUPAC1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(c2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C14H16BrFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)9-4-5-11(16)10(15)6-9/h4-8,12H,1-3H3,(H,17,19)
InChIKeyZHQOAAMXKMRTRI-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.46
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 104781847) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID104781847
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(c2ccc(F)c(Br)c2)C1=O
InChIInChI=1S/C14H16BrFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)9-4-5-11(16)10(15)6-9/h4-8,12H,1-3H3,(H,17,19)
InChIKeyZHQOAAMXKMRTRI-UHFFFAOYSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-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 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (CID 104781847) is 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is CC1NC(=O)C(C(C)C)N(c2ccc(F)c(Br)c2)C1=O.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is ZHQOAAMXKMRTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-7(2)12-13(19)17-8(3)14(20)18(12)9-4-5-11(16)10(15)6-9/h4-8,12H,1-3H3,(H,17,19).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 343.20 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 104781847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).