4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one

C8H12F2O2 — CID 130706345

IUPAC4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one
SMILESCC1(C)OCC(CC(F)F)C1=O
InChIInChI=1S/C8H12F2O2/c1-8(2)7(11)5(4-12-8)3-6(9)10/h5-6H,3-4H2,1-2H3
InChIKeyWERQOEZHCYWQBT-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.64
Rot. Bonds2

About 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one

4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one (PubChem CID 130706345) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one
PubChem CID130706345
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one
SMILESCC1(C)OCC(CC(F)F)C1=O
InChIInChI=1S/C8H12F2O2/c1-8(2)7(11)5(4-12-8)3-6(9)10/h5-6H,3-4H2,1-2H3
InChIKeyWERQOEZHCYWQBT-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one?
The IUPAC name of 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one (CID 130706345) is 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one is CC1(C)OCC(CC(F)F)C1=O.
What is the InChIKey of 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one?
The InChIKey is WERQOEZHCYWQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-8(2)7(11)5(4-12-8)3-6(9)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one?
4-(2,2-difluoroethyl)-2,2-dimethyloxolan-3-one has a molecular weight of 178.18 g/mol, XLogP of 1.64, 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)-2,2-dimethyloxolan-3-one is sourced from PubChem (CID 130706345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).