3,3-difluorooxolane-2-carboxylic acid

C5H6F2O3 — CID 130221982

IUPAC3,3-difluorooxolane-2-carboxylic acid
SMILESO=C(O)C1OCCC1(F)F
InChIInChI=1S/C5H6F2O3/c6-5(7)1-2-10-3(5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyPLILKVHHFMIWOP-UHFFFAOYSA-N
MW152.10 g/mol
LogP0.50
Rot. Bonds1

About 3,3-difluorooxolane-2-carboxylic acid

3,3-difluorooxolane-2-carboxylic acid (PubChem CID 130221982) has the molecular formula C5H6F2O3 and a molecular weight of 152.10 g/mol. Its IUPAC name is 3,3-difluorooxolane-2-carboxylic acid.

Molecular Properties

Compound Name3,3-difluorooxolane-2-carboxylic acid
PubChem CID130221982
Molecular FormulaC5H6F2O3
Molecular Weight152.10 g/mol
Exact Mass152.03
IUPAC Name3,3-difluorooxolane-2-carboxylic acid
SMILESO=C(O)C1OCCC1(F)F
InChIInChI=1S/C5H6F2O3/c6-5(7)1-2-10-3(5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyPLILKVHHFMIWOP-UHFFFAOYSA-N
XLogP0.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.10
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorooxolane-2-carboxylic acid?
The IUPAC name of 3,3-difluorooxolane-2-carboxylic acid (CID 130221982) is 3,3-difluorooxolane-2-carboxylic acid.
What is the SMILES notation for 3,3-difluorooxolane-2-carboxylic acid?
The canonical SMILES for 3,3-difluorooxolane-2-carboxylic acid is O=C(O)C1OCCC1(F)F.
What is the InChIKey of 3,3-difluorooxolane-2-carboxylic acid?
The InChIKey is PLILKVHHFMIWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O3/c6-5(7)1-2-10-3(5)4(8)9/h3H,1-2H2,(H,8,9).
What are the key properties of 3,3-difluorooxolane-2-carboxylic acid?
3,3-difluorooxolane-2-carboxylic acid has a molecular weight of 152.10 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorooxolane-2-carboxylic acid is sourced from PubChem (CID 130221982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).