1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione

C13H15FN2O2 — CID 64956982

IUPAC1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)CN(CCc2ccccc2F)C1=O
InChIInChI=1S/C13H15FN2O2/c1-9-13(18)16(8-12(17)15-9)7-6-10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,15,17)
InChIKeyNLICMRKYASYWQV-UHFFFAOYSA-N
MW250.27 g/mol
LogP0.72
Rot. Bonds3

About 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione

1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione (PubChem CID 64956982) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione
PubChem CID64956982
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)CN(CCc2ccccc2F)C1=O
InChIInChI=1S/C13H15FN2O2/c1-9-13(18)16(8-12(17)15-9)7-6-10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,15,17)
InChIKeyNLICMRKYASYWQV-UHFFFAOYSA-N
XLogP0.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione (CID 64956982) is 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione is CC1NC(=O)CN(CCc2ccccc2F)C1=O.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione?
The InChIKey is NLICMRKYASYWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-9-13(18)16(8-12(17)15-9)7-6-10-4-2-3-5-11(10)14/h2-5,9H,6-8H2,1H3,(H,15,17).
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione?
1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione has a molecular weight of 250.27 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 64956982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).