1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione

C12H13FN2O2 — CID 79047089

IUPAC1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione
SMILESCc1cc(F)cc(N2CC(=O)NC(C)C2=O)c1
InChIInChI=1S/C12H13FN2O2/c1-7-3-9(13)5-10(4-7)15-6-11(16)14-8(2)12(15)17/h3-5,8H,6H2,1-2H3,(H,14,16)
InChIKeyCIVTYTUNIBBNHW-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.99
Rot. Bonds1

About 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione

1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione (PubChem CID 79047089) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione
PubChem CID79047089
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione
SMILESCc1cc(F)cc(N2CC(=O)NC(C)C2=O)c1
InChIInChI=1S/C12H13FN2O2/c1-7-3-9(13)5-10(4-7)15-6-11(16)14-8(2)12(15)17/h3-5,8H,6H2,1-2H3,(H,14,16)
InChIKeyCIVTYTUNIBBNHW-UHFFFAOYSA-N
XLogP0.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione (CID 79047089) is 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione is Cc1cc(F)cc(N2CC(=O)NC(C)C2=O)c1.
What is the InChIKey of 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione?
The InChIKey is CIVTYTUNIBBNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-7-3-9(13)5-10(4-7)15-6-11(16)14-8(2)12(15)17/h3-5,8H,6H2,1-2H3,(H,14,16).
What are the key properties of 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione?
1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione has a molecular weight of 236.25 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylphenyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 79047089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).