3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one

C10H13F3N2O2 — CID 79411932

IUPAC3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
SMILESCCCCc1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-3-4-5-7-14-9(17-15-7)6(2)8(16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyCXZYLBDYPCIYMP-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.65
Rot. Bonds5

About 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one

3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one (PubChem CID 79411932) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
PubChem CID79411932
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
SMILESCCCCc1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-3-4-5-7-14-9(17-15-7)6(2)8(16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyCXZYLBDYPCIYMP-UHFFFAOYSA-N
XLogP2.65
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65134650
1,1,1-trifluoro-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55230884
3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 119027578
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 116732568
3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
CID 25490822
2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 79964177
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555
3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid
CID 119911266
1,1,1-trifluoro-3-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65414462
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961
2-(3-butyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 79412396

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one (CID 79411932) is 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one is CCCCc1noc(C(C)C(=O)C(F)(F)F)n1.
What is the InChIKey of 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one?
The InChIKey is CXZYLBDYPCIYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-3-4-5-7-14-9(17-15-7)6(2)8(16)10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one?
3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one has a molecular weight of 250.22 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 79411932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).