3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid

C11H15F3N2O4 — CID 103210014

IUPAC3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nnc(CCOCC(F)(F)F)o1
InChIInChI=1S/C11H15F3N2O4/c1-7(5-10(17)18)4-9-16-15-8(20-9)2-3-19-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)
InChIKeyHJGOJVOTONXBTC-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.84
Rot. Bonds8

About 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid

3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 103210014) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID103210014
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nnc(CCOCC(F)(F)F)o1
InChIInChI=1S/C11H15F3N2O4/c1-7(5-10(17)18)4-9-16-15-8(20-9)2-3-19-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)
InChIKeyHJGOJVOTONXBTC-UHFFFAOYSA-N
XLogP1.84
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.84
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 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid (CID 103210014) is 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid is CC(CC(=O)O)Cc1nnc(CCOCC(F)(F)F)o1.
What is the InChIKey of 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is HJGOJVOTONXBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-7(5-10(17)18)4-9-16-15-8(20-9)2-3-19-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 296.25 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 103210014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).