3-ethyl-4,4-difluorooxane-3-carboxylic acid

C8H12F2O3 — CID 84773056

IUPAC3-ethyl-4,4-difluorooxane-3-carboxylic acid
SMILESCCC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C8H12F2O3/c1-2-7(6(11)12)5-13-4-3-8(7,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyYBJAFCRDJYBDJO-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.52
Rot. Bonds2

About 3-ethyl-4,4-difluorooxane-3-carboxylic acid

3-ethyl-4,4-difluorooxane-3-carboxylic acid (PubChem CID 84773056) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is 3-ethyl-4,4-difluorooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4,4-difluorooxane-3-carboxylic acid
PubChem CID84773056
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name3-ethyl-4,4-difluorooxane-3-carboxylic acid
SMILESCCC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C8H12F2O3/c1-2-7(6(11)12)5-13-4-3-8(7,9)10/h2-5H2,1H3,(H,11,12)
InChIKeyYBJAFCRDJYBDJO-UHFFFAOYSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-difluorooxane-3-carboxylic acid?
The IUPAC name of 3-ethyl-4,4-difluorooxane-3-carboxylic acid (CID 84773056) is 3-ethyl-4,4-difluorooxane-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-4,4-difluorooxane-3-carboxylic acid?
The canonical SMILES for 3-ethyl-4,4-difluorooxane-3-carboxylic acid is CCC1(C(=O)O)COCCC1(F)F.
What is the InChIKey of 3-ethyl-4,4-difluorooxane-3-carboxylic acid?
The InChIKey is YBJAFCRDJYBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-2-7(6(11)12)5-13-4-3-8(7,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of 3-ethyl-4,4-difluorooxane-3-carboxylic acid?
3-ethyl-4,4-difluorooxane-3-carboxylic acid has a molecular weight of 194.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-difluorooxane-3-carboxylic acid is sourced from PubChem (CID 84773056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).