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

C11H16F2N2O4 — CID 103210015

IUPAC4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(CCOCC(F)F)o1
InChIInChI=1S/C11H16F2N2O4/c1-7(5-11(16)17)4-10-15-14-9(19-10)2-3-18-6-8(12)13/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyHWBFURNSOCJPHQ-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.55
Rot. Bonds9

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

4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (PubChem CID 103210015) has the molecular formula C11H16F2N2O4 and a molecular weight of 278.25 g/mol. Its IUPAC name is 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
PubChem CID103210015
Molecular FormulaC11H16F2N2O4
Molecular Weight278.25 g/mol
Exact Mass278.11
IUPAC Name4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(CCOCC(F)F)o1
InChIInChI=1S/C11H16F2N2O4/c1-7(5-11(16)17)4-10-15-14-9(19-10)2-3-18-6-8(12)13/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyHWBFURNSOCJPHQ-UHFFFAOYSA-N
XLogP1.55
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.55
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-methylbutanoic acid?
The IUPAC name of 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (CID 103210015) is 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is CC(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-methylbutanoic acid?
The InChIKey is HWBFURNSOCJPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O4/c1-7(5-11(16)17)4-10-15-14-9(19-10)2-3-18-6-8(12)13/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
4-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid has a molecular weight of 278.25 g/mol, XLogP of 1.55, 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-methylbutanoic acid is sourced from PubChem (CID 103210015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).