3-butyl-4,4-difluorooxane-3-carboxylic acid

C10H16F2O3 — CID 84788528

IUPAC3-butyl-4,4-difluorooxane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C10H16F2O3/c1-2-3-4-9(8(13)14)7-15-6-5-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyUFGGMWPUYUUOIW-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.30
Rot. Bonds4

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

3-butyl-4,4-difluorooxane-3-carboxylic acid (PubChem CID 84788528) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is 3-butyl-4,4-difluorooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4,4-difluorooxane-3-carboxylic acid
PubChem CID84788528
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Name3-butyl-4,4-difluorooxane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C10H16F2O3/c1-2-3-4-9(8(13)14)7-15-6-5-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyUFGGMWPUYUUOIW-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,4-difluorooxane-3-carboxylic acid?
The IUPAC name of 3-butyl-4,4-difluorooxane-3-carboxylic acid (CID 84788528) is 3-butyl-4,4-difluorooxane-3-carboxylic acid.
What is the SMILES notation for 3-butyl-4,4-difluorooxane-3-carboxylic acid?
The canonical SMILES for 3-butyl-4,4-difluorooxane-3-carboxylic acid is CCCCC1(C(=O)O)COCCC1(F)F.
What is the InChIKey of 3-butyl-4,4-difluorooxane-3-carboxylic acid?
The InChIKey is UFGGMWPUYUUOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-2-3-4-9(8(13)14)7-15-6-5-10(9,11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 3-butyl-4,4-difluorooxane-3-carboxylic acid?
3-butyl-4,4-difluorooxane-3-carboxylic acid has a molecular weight of 222.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,4-difluorooxane-3-carboxylic acid is sourced from PubChem (CID 84788528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).