4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one

C12H12F2N2O2 — CID 63373788

IUPAC4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H12F2N2O2/c1-7-11(17)15-5-6-16(7)12(18)8-3-2-4-9(13)10(8)14/h2-4,7H,5-6H2,1H3,(H,15,17)
InChIKeyYTBIFNSZZKTPGM-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.93
Rot. Bonds1

About 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one

4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 63373788) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID63373788
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H12F2N2O2/c1-7-11(17)15-5-6-16(7)12(18)8-3-2-4-9(13)10(8)14/h2-4,7H,5-6H2,1H3,(H,15,17)
InChIKeyYTBIFNSZZKTPGM-UHFFFAOYSA-N
XLogP0.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one (CID 63373788) is 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1cccc(F)c1F.
What is the InChIKey of 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is YTBIFNSZZKTPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-7-11(17)15-5-6-16(7)12(18)8-3-2-4-9(13)10(8)14/h2-4,7H,5-6H2,1H3,(H,15,17).
What are the key properties of 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one?
4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 254.24 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63373788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).