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

C13H12F2N2O2 — CID 63344808

IUPAC3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C13H12F2N2O2/c1-3-9(7(2)18)13-16-12(17-19-13)8-4-5-10(14)11(15)6-8/h4-6,9H,3H2,1-2H3
InChIKeyXLCULLNYEXXXCR-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.10
Rot. Bonds4

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

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63344808) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63344808
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C13H12F2N2O2/c1-3-9(7(2)18)13-16-12(17-19-13)8-4-5-10(14)11(15)6-8/h4-6,9H,3H2,1-2H3
InChIKeyXLCULLNYEXXXCR-UHFFFAOYSA-N
XLogP3.10
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344241
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344368
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348439
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901533
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344244
4-amino-2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 82626703
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106793358
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107923151
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63346716

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63344808) is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCC(C(C)=O)c1nc(-c2ccc(F)c(F)c2)no1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is XLCULLNYEXXXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-3-9(7(2)18)13-16-12(17-19-13)8-4-5-10(14)11(15)6-8/h4-6,9H,3H2,1-2H3.
What are the key properties of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 266.25 g/mol, XLogP of 3.10, 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]pentan-2-one is sourced from PubChem (CID 63344808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).