3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one

C12H17F3N2O3 — CID 116732568

IUPAC3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCCCC(OCC)c1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O3/c1-4-6-8(19-5-2)10-16-11(20-17-10)7(3)9(18)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyFZTDINHEHVDAOQ-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.18
Rot. Bonds7

About 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one

3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (PubChem CID 116732568) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
PubChem CID116732568
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCCCC(OCC)c1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O3/c1-4-6-8(19-5-2)10-16-11(20-17-10)7(3)9(18)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyFZTDINHEHVDAOQ-UHFFFAOYSA-N
XLogP3.18
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565568
(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900344
3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
CID 79411932
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 116732543
6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 116702190
[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methanol
CID 116732822
1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65134650
3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116732705
3-(1-ethoxybutyl)-N-ethyl-1,2,4-oxadiazol-5-amine
CID 116730902
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 64533837
1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55230884
1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116733200

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (CID 116732568) is 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is CCCC(OCC)c1noc(C(C)C(=O)C(F)(F)F)n1.
What is the InChIKey of 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The InChIKey is FZTDINHEHVDAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-4-6-8(19-5-2)10-16-11(20-17-10)7(3)9(18)12(13,14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one has a molecular weight of 294.27 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 116732568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).