4,4-difluorooxolane-3-carboxylic acid

C5H6F2O3 — CID 83479584

IUPAC4,4-difluorooxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1(F)F
InChIInChI=1S/C5H6F2O3/c6-5(7)2-10-1-3(5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyVXDMXYSVAOMJNZ-UHFFFAOYSA-N
MW152.10 g/mol
LogP0.35
Rot. Bonds1

About 4,4-difluorooxolane-3-carboxylic acid

4,4-difluorooxolane-3-carboxylic acid (PubChem CID 83479584) has the molecular formula C5H6F2O3 and a molecular weight of 152.10 g/mol. Its IUPAC name is 4,4-difluorooxolane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluorooxolane-3-carboxylic acid
PubChem CID83479584
Molecular FormulaC5H6F2O3
Molecular Weight152.10 g/mol
Exact Mass152.03
IUPAC Name4,4-difluorooxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1(F)F
InChIInChI=1S/C5H6F2O3/c6-5(7)2-10-1-3(5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyVXDMXYSVAOMJNZ-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorooxolane-3-carboxylic acid?
The IUPAC name of 4,4-difluorooxolane-3-carboxylic acid (CID 83479584) is 4,4-difluorooxolane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluorooxolane-3-carboxylic acid?
The canonical SMILES for 4,4-difluorooxolane-3-carboxylic acid is O=C(O)C1COCC1(F)F.
What is the InChIKey of 4,4-difluorooxolane-3-carboxylic acid?
The InChIKey is VXDMXYSVAOMJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O3/c6-5(7)2-10-1-3(5)4(8)9/h3H,1-2H2,(H,8,9).
What are the key properties of 4,4-difluorooxolane-3-carboxylic acid?
4,4-difluorooxolane-3-carboxylic acid has a molecular weight of 152.10 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorooxolane-3-carboxylic acid is sourced from PubChem (CID 83479584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).