1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C9H12F2N2O2 — CID 63346492

IUPAC1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(C)Cc1noc(CC(=O)C(F)F)n1
InChIInChI=1S/C9H12F2N2O2/c1-5(2)3-7-12-8(15-13-7)4-6(14)9(10)11/h5,9H,3-4H2,1-2H3
InChIKeyVVPCEZCFEIZJJY-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.64
Rot. Bonds5

About 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63346492) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63346492
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(C)Cc1noc(CC(=O)C(F)F)n1
InChIInChI=1S/C9H12F2N2O2/c1-5(2)3-7-12-8(15-13-7)4-6(14)9(10)11/h5,9H,3-4H2,1-2H3
InChIKeyVVPCEZCFEIZJJY-UHFFFAOYSA-N
XLogP1.64
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63346492) is 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one is CC(C)Cc1noc(CC(=O)C(F)F)n1.
What is the InChIKey of 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is VVPCEZCFEIZJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-5(2)3-7-12-8(15-13-7)4-6(14)9(10)11/h5,9H,3-4H2,1-2H3.
What are the key properties of 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 218.20 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63346492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).