4,4-difluoro-3-methyloxolane-3-carboxylic acid

C6H8F2O3 — CID 105432884

IUPAC4,4-difluoro-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1(F)F
InChIInChI=1S/C6H8F2O3/c1-5(4(9)10)2-11-3-6(5,7)8/h2-3H2,1H3,(H,9,10)
InChIKeyQURFLSSIPXGDCR-UHFFFAOYSA-N
MW166.12 g/mol
LogP0.74
Rot. Bonds1

About 4,4-difluoro-3-methyloxolane-3-carboxylic acid

4,4-difluoro-3-methyloxolane-3-carboxylic acid (PubChem CID 105432884) has the molecular formula C6H8F2O3 and a molecular weight of 166.12 g/mol. Its IUPAC name is 4,4-difluoro-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-methyloxolane-3-carboxylic acid
PubChem CID105432884
Molecular FormulaC6H8F2O3
Molecular Weight166.12 g/mol
Exact Mass166.04
IUPAC Name4,4-difluoro-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1(F)F
InChIInChI=1S/C6H8F2O3/c1-5(4(9)10)2-11-3-6(5,7)8/h2-3H2,1H3,(H,9,10)
InChIKeyQURFLSSIPXGDCR-UHFFFAOYSA-N
XLogP0.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.12
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-methyloxolane-3-carboxylic acid (CID 105432884) is 4,4-difluoro-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-methyloxolane-3-carboxylic acid?
The InChIKey is QURFLSSIPXGDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O3/c1-5(4(9)10)2-11-3-6(5,7)8/h2-3H2,1H3,(H,9,10).
What are the key properties of 4,4-difluoro-3-methyloxolane-3-carboxylic acid?
4,4-difluoro-3-methyloxolane-3-carboxylic acid has a molecular weight of 166.12 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 105432884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).