4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one

C12H11F3N4O2 — CID 90845548

IUPAC4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one
SMILES[N-]=[N+]=Nc1c(F)cc(F)c(CC(O)C2CNC(=O)C2)c1F
InChIInChI=1S/C12H11F3N4O2/c13-7-3-8(14)12(18-19-16)11(15)6(7)2-9(20)5-1-10(21)17-4-5/h3,5,9,20H,1-2,4H2,(H,17,21)
InChIKeyODRXHDQPEPVFEX-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.09
Rot. Bonds4

About 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one

4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one (PubChem CID 90845548) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one
PubChem CID90845548
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one
SMILES[N-]=[N+]=Nc1c(F)cc(F)c(CC(O)C2CNC(=O)C2)c1F
InChIInChI=1S/C12H11F3N4O2/c13-7-3-8(14)12(18-19-16)11(15)6(7)2-9(20)5-1-10(21)17-4-5/h3,5,9,20H,1-2,4H2,(H,17,21)
InChIKeyODRXHDQPEPVFEX-UHFFFAOYSA-N
XLogP2.09
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one (CID 90845548) is 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one is [N-]=[N+]=Nc1c(F)cc(F)c(CC(O)C2CNC(=O)C2)c1F.
What is the InChIKey of 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one?
The InChIKey is ODRXHDQPEPVFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-7-3-8(14)12(18-19-16)11(15)6(7)2-9(20)5-1-10(21)17-4-5/h3,5,9,20H,1-2,4H2,(H,17,21).
What are the key properties of 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one?
4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one has a molecular weight of 300.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-azido-2,4,6-trifluorophenyl)-1-hydroxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 90845548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).