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

C14H16BrFN2O2 — CID 64962966

IUPAC1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)CN(c2ccc(F)cc2Br)C1=O
InChIInChI=1S/C14H16BrFN2O2/c1-14(2,3)12-13(20)18(7-11(19)17-12)10-5-4-8(16)6-9(10)15/h4-6,12H,7H2,1-3H3,(H,17,19)
InChIKeyLWZMCYREFUGUAO-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.47
Rot. Bonds1

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

1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione (PubChem CID 64962966) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione
PubChem CID64962966
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)CN(c2ccc(F)cc2Br)C1=O
InChIInChI=1S/C14H16BrFN2O2/c1-14(2,3)12-13(20)18(7-11(19)17-12)10-5-4-8(16)6-9(10)15/h4-6,12H,7H2,1-3H3,(H,17,19)
InChIKeyLWZMCYREFUGUAO-UHFFFAOYSA-N
XLogP2.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione (CID 64962966) is 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione is CC(C)(C)C1NC(=O)CN(c2ccc(F)cc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione?
The InChIKey is LWZMCYREFUGUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-14(2,3)12-13(20)18(7-11(19)17-12)10-5-4-8(16)6-9(10)15/h4-6,12H,7H2,1-3H3,(H,17,19).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione?
1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione has a molecular weight of 343.20 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione is sourced from PubChem (CID 64962966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).