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

C15H18BrFN2O2 — CID 65429760

IUPAC1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1C(=O)NC(C)(C)C(=O)N1c1ccc(Br)c(F)c1
InChIInChI=1S/C15H18BrFN2O2/c1-8(2)12-13(20)18-15(3,4)14(21)19(12)9-5-6-10(16)11(17)7-9/h5-8,12H,1-4H3,(H,18,20)
InChIKeyPOZLQELDHMICEX-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.85
Rot. Bonds2

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

1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 65429760) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID65429760
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1C(=O)NC(C)(C)C(=O)N1c1ccc(Br)c(F)c1
InChIInChI=1S/C15H18BrFN2O2/c1-8(2)12-13(20)18-15(3,4)14(21)19(12)9-5-6-10(16)11(17)7-9/h5-8,12H,1-4H3,(H,18,20)
InChIKeyPOZLQELDHMICEX-UHFFFAOYSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione (CID 65429760) is 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione is CC(C)C1C(=O)NC(C)(C)C(=O)N1c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is POZLQELDHMICEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-8(2)12-13(20)18-15(3,4)14(21)19(12)9-5-6-10(16)11(17)7-9/h5-8,12H,1-4H3,(H,18,20).
What are the key properties of 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 357.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 65429760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).