1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione

C13H12BrFN2O2 — CID 104781831

IUPAC1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione
SMILESO=C1CN(c2ccc(F)c(Br)c2)C(=O)C(C2CC2)N1
InChIInChI=1S/C13H12BrFN2O2/c14-9-5-8(3-4-10(9)15)17-6-11(18)16-12(13(17)19)7-1-2-7/h3-5,7,12H,1-2,6H2,(H,16,18)
InChIKeyZUBLPXOEAGWKNE-UHFFFAOYSA-N
MW327.15 g/mol
LogP1.83
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione

1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione (PubChem CID 104781831) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione
PubChem CID104781831
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione
SMILESO=C1CN(c2ccc(F)c(Br)c2)C(=O)C(C2CC2)N1
InChIInChI=1S/C13H12BrFN2O2/c14-9-5-8(3-4-10(9)15)17-6-11(18)16-12(13(17)19)7-1-2-7/h3-5,7,12H,1-2,6H2,(H,16,18)
InChIKeyZUBLPXOEAGWKNE-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione (CID 104781831) is 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione is O=C1CN(c2ccc(F)c(Br)c2)C(=O)C(C2CC2)N1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione?
The InChIKey is ZUBLPXOEAGWKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-9-5-8(3-4-10(9)15)17-6-11(18)16-12(13(17)19)7-1-2-7/h3-5,7,12H,1-2,6H2,(H,16,18).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione?
1-(3-bromo-4-fluorophenyl)-3-cyclopropylpiperazine-2,5-dione has a molecular weight of 327.15 g/mol, XLogP of 1.83, 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-cyclopropylpiperazine-2,5-dione is sourced from PubChem (CID 104781831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).