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

C9H14F2N2O2 — CID 58044652

IUPAC3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(COC(F)(F)C(C)(C)C)no1
InChIInChI=1S/C9H14F2N2O2/c1-6-12-7(13-15-6)5-14-9(10,11)8(2,3)4/h5H2,1-4H3
InChIKeyFHUBRCNQXSISDN-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.53
Rot. Bonds3

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

3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 58044652) has the molecular formula C9H14F2N2O2 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID58044652
Molecular FormulaC9H14F2N2O2
Molecular Weight220.22 g/mol
Exact Mass220.10
IUPAC Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(COC(F)(F)C(C)(C)C)no1
InChIInChI=1S/C9H14F2N2O2/c1-6-12-7(13-15-6)5-14-9(10,11)8(2,3)4/h5H2,1-4H3
InChIKeyFHUBRCNQXSISDN-UHFFFAOYSA-N
XLogP2.53
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.53
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-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole (CID 58044652) is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(COC(F)(F)C(C)(C)C)no1.
What is the InChIKey of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is FHUBRCNQXSISDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O2/c1-6-12-7(13-15-6)5-14-9(10,11)8(2,3)4/h5H2,1-4H3.
What are the key properties of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole?
3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 220.22 g/mol, XLogP of 2.53, 3 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-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 58044652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).