5,5-difluorooxane-3-carboxylic acid

C6H8F2O3 — CID 165431065

IUPAC5,5-difluorooxane-3-carboxylic acid
SMILESO=C(O)C1COCC(F)(F)C1
InChIInChI=1S/C6H8F2O3/c7-6(8)1-4(5(9)10)2-11-3-6/h4H,1-3H2,(H,9,10)
InChIKeyDXOQVBZFSJBGKP-UHFFFAOYSA-N
MW166.12 g/mol
LogP0.74
Rot. Bonds1

About 5,5-difluorooxane-3-carboxylic acid

5,5-difluorooxane-3-carboxylic acid (PubChem CID 165431065) has the molecular formula C6H8F2O3 and a molecular weight of 166.12 g/mol. Its IUPAC name is 5,5-difluorooxane-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluorooxane-3-carboxylic acid
PubChem CID165431065
Molecular FormulaC6H8F2O3
Molecular Weight166.12 g/mol
Exact Mass166.04
IUPAC Name5,5-difluorooxane-3-carboxylic acid
SMILESO=C(O)C1COCC(F)(F)C1
InChIInChI=1S/C6H8F2O3/c7-6(8)1-4(5(9)10)2-11-3-6/h4H,1-3H2,(H,9,10)
InChIKeyDXOQVBZFSJBGKP-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 5,5-difluorooxane-3-carboxylic acid?
The IUPAC name of 5,5-difluorooxane-3-carboxylic acid (CID 165431065) is 5,5-difluorooxane-3-carboxylic acid.
What is the SMILES notation for 5,5-difluorooxane-3-carboxylic acid?
The canonical SMILES for 5,5-difluorooxane-3-carboxylic acid is O=C(O)C1COCC(F)(F)C1.
What is the InChIKey of 5,5-difluorooxane-3-carboxylic acid?
The InChIKey is DXOQVBZFSJBGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O3/c7-6(8)1-4(5(9)10)2-11-3-6/h4H,1-3H2,(H,9,10).
What are the key properties of 5,5-difluorooxane-3-carboxylic acid?
5,5-difluorooxane-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 5,5-difluorooxane-3-carboxylic acid is sourced from PubChem (CID 165431065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).