1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione

C12H13FN2O2 — CID 64955932

IUPAC1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C12H13FN2O2/c1-7-12(17)15(8(2)11(16)14-7)10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H,14,16)
InChIKeyQZSIGTMYYPJCLA-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.07
Rot. Bonds1

About 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione

1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione (PubChem CID 64955932) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
PubChem CID64955932
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C12H13FN2O2/c1-7-12(17)15(8(2)11(16)14-7)10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H,14,16)
InChIKeyQZSIGTMYYPJCLA-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione (CID 64955932) is 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione is CC1NC(=O)C(C)N(c2cccc(F)c2)C1=O.
What is the InChIKey of 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is QZSIGTMYYPJCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-7-12(17)15(8(2)11(16)14-7)10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H,14,16).
What are the key properties of 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione?
1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 236.25 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 64955932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).