3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one

C13H13FO3 — CID 103343579

IUPAC3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one
SMILESCC(=O)C1(Cc2ccccc2F)CCOC1=O
InChIInChI=1S/C13H13FO3/c1-9(15)13(6-7-17-12(13)16)8-10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3
InChIKeyRDTNBISOMCPMDL-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.89
Rot. Bonds3

About 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one

3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one (PubChem CID 103343579) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one
PubChem CID103343579
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one
SMILESCC(=O)C1(Cc2ccccc2F)CCOC1=O
InChIInChI=1S/C13H13FO3/c1-9(15)13(6-7-17-12(13)16)8-10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3
InChIKeyRDTNBISOMCPMDL-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one?
The IUPAC name of 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one (CID 103343579) is 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one?
The canonical SMILES for 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one is CC(=O)C1(Cc2ccccc2F)CCOC1=O.
What is the InChIKey of 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one?
The InChIKey is RDTNBISOMCPMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3/c1-9(15)13(6-7-17-12(13)16)8-10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3.
What are the key properties of 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one?
3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one has a molecular weight of 236.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one is sourced from PubChem (CID 103343579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).