3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H16F2N2O4 — CID 103146482

IUPAC3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H16F2N2O4/c1-12(2)8(9(12)11(17)18)10-15-7(16-20-10)3-4-19-5-6(13)14/h6,8-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyRJVLQUVSYKVVKO-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.72
Rot. Bonds7

About 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 103146482) has the molecular formula C12H16F2N2O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID103146482
Molecular FormulaC12H16F2N2O4
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H16F2N2O4/c1-12(2)8(9(12)11(17)18)10-15-7(16-20-10)3-4-19-5-6(13)14/h6,8-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyRJVLQUVSYKVVKO-UHFFFAOYSA-N
XLogP1.72
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 103146482) is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(CCOCC(F)F)no1.
What is the InChIKey of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is RJVLQUVSYKVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4/c1-12(2)8(9(12)11(17)18)10-15-7(16-20-10)3-4-19-5-6(13)14/h6,8-9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 103146482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).