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

C10H14F2N2O2 — CID 63344969

IUPAC1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(C)CCc1noc(CC(=O)C(F)F)n1
InChIInChI=1S/C10H14F2N2O2/c1-6(2)3-4-8-13-9(16-14-8)5-7(15)10(11)12/h6,10H,3-5H2,1-2H3
InChIKeyNZAPBPQNQMZVKJ-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.03
Rot. Bonds6

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

1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63344969) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63344969
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(C)CCc1noc(CC(=O)C(F)F)n1
InChIInChI=1S/C10H14F2N2O2/c1-6(2)3-4-8-13-9(16-14-8)5-7(15)10(11)12/h6,10H,3-5H2,1-2H3
InChIKeyNZAPBPQNQMZVKJ-UHFFFAOYSA-N
XLogP2.03
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.03
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-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63344969) is 1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one is CC(C)CCc1noc(CC(=O)C(F)F)n1.
What is the InChIKey of 1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is NZAPBPQNQMZVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-6(2)3-4-8-13-9(16-14-8)5-7(15)10(11)12/h6,10H,3-5H2,1-2H3.
What are the key properties of 1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 232.23 g/mol, XLogP of 2.03, 6 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-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63344969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).