3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one

C10H13F3O4 — CID 103343625

IUPAC3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one
SMILESCC(=O)C1(CCOCC(F)(F)F)CCOC1=O
InChIInChI=1S/C10H13F3O4/c1-7(14)9(3-5-17-8(9)15)2-4-16-6-10(11,12)13/h2-6H2,1H3
InChIKeyLUPITDKTBVRNQG-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.48
Rot. Bonds5

About 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one

3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one (PubChem CID 103343625) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one
PubChem CID103343625
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Name3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one
SMILESCC(=O)C1(CCOCC(F)(F)F)CCOC1=O
InChIInChI=1S/C10H13F3O4/c1-7(14)9(3-5-17-8(9)15)2-4-16-6-10(11,12)13/h2-6H2,1H3
InChIKeyLUPITDKTBVRNQG-UHFFFAOYSA-N
XLogP1.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one?
The IUPAC name of 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one (CID 103343625) is 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one?
The canonical SMILES for 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one is CC(=O)C1(CCOCC(F)(F)F)CCOC1=O.
What is the InChIKey of 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one?
The InChIKey is LUPITDKTBVRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-7(14)9(3-5-17-8(9)15)2-4-16-6-10(11,12)13/h2-6H2,1H3.
What are the key properties of 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one?
3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one has a molecular weight of 254.20 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxolan-2-one is sourced from PubChem (CID 103343625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).