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

C12H17F3N2O4 — CID 103210010

IUPAC3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(CCOCC(F)(F)F)o1
InChIInChI=1S/C12H17F3N2O4/c1-11(2,6-10(18)19)5-9-17-16-8(21-9)3-4-20-7-12(13,14)15/h3-7H2,1-2H3,(H,18,19)
InChIKeyDXAIIAPXHGGUCP-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.23
Rot. Bonds8

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

3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 103210010) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID103210010
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc(CCOCC(F)(F)F)o1
InChIInChI=1S/C12H17F3N2O4/c1-11(2,6-10(18)19)5-9-17-16-8(21-9)3-4-20-7-12(13,14)15/h3-7H2,1-2H3,(H,18,19)
InChIKeyDXAIIAPXHGGUCP-UHFFFAOYSA-N
XLogP2.23
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.23
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 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid (CID 103210010) is 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nnc(CCOCC(F)(F)F)o1.
What is the InChIKey of 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is DXAIIAPXHGGUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-11(2,6-10(18)19)5-9-17-16-8(21-9)3-4-20-7-12(13,14)15/h3-7H2,1-2H3,(H,18,19).
What are the key properties of 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid?
3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 310.27 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 103210010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).