2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one

C10H13F3N2O2 — CID 79964177

IUPAC2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O2/c1-3-7(16)6(2)9-14-8(15-17-9)4-5-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyNLPUEJREBCMGEJ-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.65
Rot. Bonds5

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

2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 79964177) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID79964177
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O2/c1-3-7(16)6(2)9-14-8(15-17-9)4-5-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyNLPUEJREBCMGEJ-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 79964177) is 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(CCC(F)(F)F)no1.
What is the InChIKey of 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is NLPUEJREBCMGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-3-7(16)6(2)9-14-8(15-17-9)4-5-10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-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 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 79964177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).