4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one

C10H13F3N2O3 — CID 103150920

IUPAC4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-7(16)2-3-9-14-8(15-18-9)4-5-17-6-10(11,12)13/h2-6H2,1H3
InChIKeyBFPUVCHSFUELLQ-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.71
Rot. Bonds7

About 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 103150920) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID103150920
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-7(16)2-3-9-14-8(15-18-9)4-5-17-6-10(11,12)13/h2-6H2,1H3
InChIKeyBFPUVCHSFUELLQ-UHFFFAOYSA-N
XLogP1.71
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
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-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 103150920) is 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is BFPUVCHSFUELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-7(16)2-3-9-14-8(15-18-9)4-5-17-6-10(11,12)13/h2-6H2,1H3.
What are the key properties of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 266.22 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 103150920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).