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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Related Compounds

3-Methyl-5-oxooxolane-3-carboxylic acid
CID 55303439
3-Methyloxolane-3-carboxylic acid
CID 57468214
3-Fluorooxolane-3-carboxylic acid
CID 84020609
2,2-Dimethyl-4-(trifluoromethoxy)butanoic acid
CID 79425978
4,4-Difluorooxolane-3-carboxylic acid
CID 83479584
4,4-Dimethyloxolane-3-carboxylic acid
CID 83669964
rac-(3R,4R)-4-(trifluoromethyl)oxolane-3-carboxylic acid
CID 132398741
3-(Methoxycarbonyl)oxolane-3-carboxylic acid
CID 165470820
Ethyl 3-(difluoromethyl)-2-oxooxolane-3-carboxylate
CID 134965434
2,2,2-Trifluoroethyl 2-(hydroxymethyl)-2-methylbutanoate
CID 59217584
Oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69364506
2-(Difluoromethyl)-2-ethoxycarbonylbutanedioic acid
CID 88768520

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).