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

C14H14F2N2O2 — CID 63344241

IUPAC3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(=O)C(c1nc(-c2ccc(F)c(F)c2)no1)C(C)C
InChIInChI=1S/C14H14F2N2O2/c1-7(2)12(8(3)19)14-17-13(18-20-14)9-4-5-10(15)11(16)6-9/h4-7,12H,1-3H3
InChIKeyMBFHXWZTFQXXOT-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.34
Rot. Bonds4

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

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 63344241) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID63344241
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(=O)C(c1nc(-c2ccc(F)c(F)c2)no1)C(C)C
InChIInChI=1S/C14H14F2N2O2/c1-7(2)12(8(3)19)14-17-13(18-20-14)9-4-5-10(15)11(16)6-9/h4-7,12H,1-3H3
InChIKeyMBFHXWZTFQXXOT-UHFFFAOYSA-N
XLogP3.34
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344244
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344808
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106849937
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901533
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107923151
4-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344584
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348439
3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 79780846
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585
3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 63344241) is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is CC(=O)C(c1nc(-c2ccc(F)c(F)c2)no1)C(C)C.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is MBFHXWZTFQXXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-7(2)12(8(3)19)14-17-13(18-20-14)9-4-5-10(15)11(16)6-9/h4-7,12H,1-3H3.
What are the key properties of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 280.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 63344241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).