1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

C12H18F2N2O3 — CID 103150938

IUPAC1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H18F2N2O3/c1-8(2)5-9(17)6-12-15-11(16-19-12)3-4-18-7-10(13)14/h8,10H,3-7H2,1-2H3
InChIKeyVOWZKJQXJRPBQV-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.05
Rot. Bonds9

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

1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 103150938) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID103150938
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H18F2N2O3/c1-8(2)5-9(17)6-12-15-11(16-19-12)3-4-18-7-10(13)14/h8,10H,3-7H2,1-2H3
InChIKeyVOWZKJQXJRPBQV-UHFFFAOYSA-N
XLogP2.05
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.05
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 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 103150938) is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is CC(C)CC(=O)Cc1nc(CCOCC(F)F)no1.
What is the InChIKey of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is VOWZKJQXJRPBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-8(2)5-9(17)6-12-15-11(16-19-12)3-4-18-7-10(13)14/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 276.28 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 103150938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).