3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole

C11H18F2N2O2 — CID 58044391

IUPAC3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(COC(F)(F)C(C)(C)C)no1
InChIInChI=1S/C11H18F2N2O2/c1-7(2)9-14-8(15-17-9)6-16-11(12,13)10(3,4)5/h7H,6H2,1-5H3
InChIKeyILALYMLTTKZNKK-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.35
Rot. Bonds4

About 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole

3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 58044391) has the molecular formula C11H18F2N2O2 and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID58044391
Molecular FormulaC11H18F2N2O2
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(COC(F)(F)C(C)(C)C)no1
InChIInChI=1S/C11H18F2N2O2/c1-7(2)9-14-8(15-17-9)6-16-11(12,13)10(3,4)5/h7H,6H2,1-5H3
InChIKeyILALYMLTTKZNKK-UHFFFAOYSA-N
XLogP3.35
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 58044391) is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(COC(F)(F)C(C)(C)C)no1.
What is the InChIKey of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is ILALYMLTTKZNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2/c1-7(2)9-14-8(15-17-9)6-16-11(12,13)10(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 248.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 58044391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).