4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione

C12H12F2N2O3 — CID 66061585

IUPAC4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1c(F)cc(CO)cc1F
InChIInChI=1S/C12H12F2N2O3/c1-6-12(19)15-10(18)4-16(6)11-8(13)2-7(5-17)3-9(11)14/h2-3,6,17H,4-5H2,1H3,(H,15,18,19)
InChIKeyUATOPIDZBHXATH-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.31
Rot. Bonds2

About 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione

4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061585) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione
PubChem CID66061585
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Name4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1c(F)cc(CO)cc1F
InChIInChI=1S/C12H12F2N2O3/c1-6-12(19)15-10(18)4-16(6)11-8(13)2-7(5-17)3-9(11)14/h2-3,6,17H,4-5H2,1H3,(H,15,18,19)
InChIKeyUATOPIDZBHXATH-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetyl-2-fluorophenyl)-3-methylpiperazine-2,6-dione
CID 66062919
4-[2-(aminomethyl)-4-fluorophenyl]-3-methylpiperazine-2,6-dione
CID 66063433
3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione
CID 113387881
4-[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]-3-methylpiperazine-2,6-dione
CID 80636173
4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione
CID 80851301
3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77111264
2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde
CID 114065144
4-(5-chloro-2-pyridinyl)-3-methylpiperazine-2,6-dione
CID 66233228
4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione
CID 66084158
4-(4-bromophenyl)-3-methylpiperazine-2,6-dione
CID 82346677
3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione
CID 112583695
4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione
CID 66061174

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione (CID 66061585) is 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1c(F)cc(CO)cc1F.
What is the InChIKey of 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione?
The InChIKey is UATOPIDZBHXATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-6-12(19)15-10(18)4-16(6)11-8(13)2-7(5-17)3-9(11)14/h2-3,6,17H,4-5H2,1H3,(H,15,18,19).
What are the key properties of 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione?
4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione has a molecular weight of 270.24 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).