4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid

C9H15F2NO3 — CID 66245894

IUPAC4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid
SMILESCCN(CC(F)F)C1COCC1C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-2-12(3-8(10)11)7-5-15-4-6(7)9(13)14/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyWARIVWHXRHAJSF-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.67
Rot. Bonds5

About 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid

4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid (PubChem CID 66245894) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid
PubChem CID66245894
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid
SMILESCCN(CC(F)F)C1COCC1C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-2-12(3-8(10)11)7-5-15-4-6(7)9(13)14/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyWARIVWHXRHAJSF-UHFFFAOYSA-N
XLogP0.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid (CID 66245894) is 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid is CCN(CC(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid?
The InChIKey is WARIVWHXRHAJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-2-12(3-8(10)11)7-5-15-4-6(7)9(13)14/h6-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid?
4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid has a molecular weight of 223.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(ethyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66245894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).