4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione

C11H11FN2O3 — CID 66084158

IUPAC4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione
SMILESO=C1CN(c2ccc(CO)cc2F)CC(=O)N1
InChIInChI=1S/C11H11FN2O3/c12-8-3-7(6-15)1-2-9(8)14-4-10(16)13-11(17)5-14/h1-3,15H,4-6H2,(H,13,16,17)
InChIKeyREPKCHNIKKPMDW-UHFFFAOYSA-N
MW238.22 g/mol
LogP-0.22
Rot. Bonds2

About 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione

4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione (PubChem CID 66084158) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione
PubChem CID66084158
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione
SMILESO=C1CN(c2ccc(CO)cc2F)CC(=O)N1
InChIInChI=1S/C11H11FN2O3/c12-8-3-7(6-15)1-2-9(8)14-4-10(16)13-11(17)5-14/h1-3,15H,4-6H2,(H,13,16,17)
InChIKeyREPKCHNIKKPMDW-UHFFFAOYSA-N
XLogP-0.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-0.22
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione (CID 66084158) is 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione is O=C1CN(c2ccc(CO)cc2F)CC(=O)N1.
What is the InChIKey of 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione?
The InChIKey is REPKCHNIKKPMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c12-8-3-7(6-15)1-2-9(8)14-4-10(16)13-11(17)5-14/h1-3,15H,4-6H2,(H,13,16,17).
What are the key properties of 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione?
4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione has a molecular weight of 238.22 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 66084158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).