3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione

C13H15FN2O2 — CID 66068058

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione
SMILESCCC1NCC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H15FN2O2/c1-2-11-13(18)16(12(17)7-15-11)8-9-3-5-10(14)6-4-9/h3-6,11,15H,2,7-8H2,1H3
InChIKeyXASVVWFURPDGQJ-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.06
Rot. Bonds3

About 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione

3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione (PubChem CID 66068058) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione
PubChem CID66068058
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione
SMILESCCC1NCC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H15FN2O2/c1-2-11-13(18)16(12(17)7-15-11)8-9-3-5-10(14)6-4-9/h3-6,11,15H,2,7-8H2,1H3
InChIKeyXASVVWFURPDGQJ-UHFFFAOYSA-N
XLogP1.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione (CID 66068058) is 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione is CCC1NCC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione?
The InChIKey is XASVVWFURPDGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-11-13(18)16(12(17)7-15-11)8-9-3-5-10(14)6-4-9/h3-6,11,15H,2,7-8H2,1H3.
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione?
3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione has a molecular weight of 250.27 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 66068058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).