4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one

C8H8F2O2 — CID 89449822

IUPAC4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one
SMILESC#CC1OC(=O)CC1CC(F)F
InChIInChI=1S/C8H8F2O2/c1-2-6-5(3-7(9)10)4-8(11)12-6/h1,5-7H,3-4H2
InChIKeyOREFFAZUNOVKRJ-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.21
Rot. Bonds2

About 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one

4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one (PubChem CID 89449822) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one
PubChem CID89449822
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one
SMILESC#CC1OC(=O)CC1CC(F)F
InChIInChI=1S/C8H8F2O2/c1-2-6-5(3-7(9)10)4-8(11)12-6/h1,5-7H,3-4H2
InChIKeyOREFFAZUNOVKRJ-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one?
The IUPAC name of 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one (CID 89449822) is 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one is C#CC1OC(=O)CC1CC(F)F.
What is the InChIKey of 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one?
The InChIKey is OREFFAZUNOVKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-2-6-5(3-7(9)10)4-8(11)12-6/h1,5-7H,3-4H2.
What are the key properties of 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one?
4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one has a molecular weight of 174.15 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-5-ethynyloxolan-2-one is sourced from PubChem (CID 89449822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).