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

C12H17F3N2O3 — CID 103150918

IUPAC4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(C)CC(=O)Cc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H17F3N2O3/c1-8(2)5-9(18)6-11-16-10(17-20-11)3-4-19-7-12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyIIYDZNPDABGUFJ-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.35
Rot. Bonds8

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

4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 103150918) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID103150918
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(C)CC(=O)Cc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H17F3N2O3/c1-8(2)5-9(18)6-11-16-10(17-20-11)3-4-19-7-12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyIIYDZNPDABGUFJ-UHFFFAOYSA-N
XLogP2.35
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.35
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-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 103150918) is 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is CC(C)CC(=O)Cc1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is IIYDZNPDABGUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-8(2)5-9(18)6-11-16-10(17-20-11)3-4-19-7-12(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 294.27 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 103150918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).