4,4-difluorooxane-3-carboxylic acid

C6H8F2O3 — CID 83480607

IUPAC4,4-difluorooxane-3-carboxylic acid
SMILESO=C(O)C1COCCC1(F)F
InChIInChI=1S/C6H8F2O3/c7-6(8)1-2-11-3-4(6)5(9)10/h4H,1-3H2,(H,9,10)
InChIKeyMBNRUHXULBVZTI-UHFFFAOYSA-N
MW166.12 g/mol
LogP0.74
Rot. Bonds1

About 4,4-difluorooxane-3-carboxylic acid

4,4-difluorooxane-3-carboxylic acid (PubChem CID 83480607) has the molecular formula C6H8F2O3 and a molecular weight of 166.12 g/mol. Its IUPAC name is 4,4-difluorooxane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluorooxane-3-carboxylic acid
PubChem CID83480607
Molecular FormulaC6H8F2O3
Molecular Weight166.12 g/mol
Exact Mass166.04
IUPAC Name4,4-difluorooxane-3-carboxylic acid
SMILESO=C(O)C1COCCC1(F)F
InChIInChI=1S/C6H8F2O3/c7-6(8)1-2-11-3-4(6)5(9)10/h4H,1-3H2,(H,9,10)
InChIKeyMBNRUHXULBVZTI-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-difluorooxane-3-carboxylic acid?
The IUPAC name of 4,4-difluorooxane-3-carboxylic acid (CID 83480607) is 4,4-difluorooxane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluorooxane-3-carboxylic acid?
The canonical SMILES for 4,4-difluorooxane-3-carboxylic acid is O=C(O)C1COCCC1(F)F.
What is the InChIKey of 4,4-difluorooxane-3-carboxylic acid?
The InChIKey is MBNRUHXULBVZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O3/c7-6(8)1-2-11-3-4(6)5(9)10/h4H,1-3H2,(H,9,10).
What are the key properties of 4,4-difluorooxane-3-carboxylic acid?
4,4-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 4,4-difluorooxane-3-carboxylic acid is sourced from PubChem (CID 83480607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).