1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione

C12H12F2N2O2 — CID 64880729

IUPAC1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)CN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C12H12F2N2O2/c1-7-12(18)16(6-10(17)15-7)5-8-3-2-4-9(13)11(8)14/h2-4,7H,5-6H2,1H3,(H,15,17)
InChIKeyBTXBUAYUHZOMBR-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.81
Rot. Bonds2

About 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione

1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione (PubChem CID 64880729) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione
PubChem CID64880729
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)CN(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C12H12F2N2O2/c1-7-12(18)16(6-10(17)15-7)5-8-3-2-4-9(13)11(8)14/h2-4,7H,5-6H2,1H3,(H,15,17)
InChIKeyBTXBUAYUHZOMBR-UHFFFAOYSA-N
XLogP0.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione (CID 64880729) is 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione is CC1NC(=O)CN(Cc2cccc(F)c2F)C1=O.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione?
The InChIKey is BTXBUAYUHZOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-7-12(18)16(6-10(17)15-7)5-8-3-2-4-9(13)11(8)14/h2-4,7H,5-6H2,1H3,(H,15,17).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione?
1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione has a molecular weight of 254.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 64880729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).