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

C12H18F2N2O4 — CID 103210011

IUPAC4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(CCOCC(F)F)o1
InChIInChI=1S/C12H18F2N2O4/c1-12(2,6-11(17)18)5-10-16-15-9(20-10)3-4-19-7-8(13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyXQRNILUMQUITSI-UHFFFAOYSA-N
MW292.28 g/mol
LogP1.94
Rot. Bonds9

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

4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 103210011) has the molecular formula C12H18F2N2O4 and a molecular weight of 292.28 g/mol. Its IUPAC name is 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID103210011
Molecular FormulaC12H18F2N2O4
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(CCOCC(F)F)o1
InChIInChI=1S/C12H18F2N2O4/c1-12(2,6-11(17)18)5-10-16-15-9(20-10)3-4-19-7-8(13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyXQRNILUMQUITSI-UHFFFAOYSA-N
XLogP1.94
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 103210011) is 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nnc(CCOCC(F)F)o1.
What is the InChIKey of 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is XQRNILUMQUITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O4/c1-12(2,6-11(17)18)5-10-16-15-9(20-10)3-4-19-7-8(13)14/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 292.28 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103210011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).