4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid

C13H12F2N2O3 — CID 62965529

IUPAC4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(-c2c(F)cccc2F)o1
InChIInChI=1S/C13H12F2N2O3/c1-7(6-11(18)19)5-10-16-17-13(20-10)12-8(14)3-2-4-9(12)15/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyGTMYTKBEHAWIHX-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.67
Rot. Bonds5

About 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid

4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (PubChem CID 62965529) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
PubChem CID62965529
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(-c2c(F)cccc2F)o1
InChIInChI=1S/C13H12F2N2O3/c1-7(6-11(18)19)5-10-16-17-13(20-10)12-8(14)3-2-4-9(12)15/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyGTMYTKBEHAWIHX-UHFFFAOYSA-N
XLogP2.67
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965353
4-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965355
4-[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965702
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 55156555
3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 79807918
3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62963811
3-methyl-4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62965180
4-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965876
4-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 122108482
3-methyl-4-(5-pentan-2-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 62963992
2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62162897
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 82131404

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (CID 62965529) is 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cc1nnc(-c2c(F)cccc2F)o1.
What is the InChIKey of 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The InChIKey is GTMYTKBEHAWIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-7(6-11(18)19)5-10-16-17-13(20-10)12-8(14)3-2-4-9(12)15/h2-4,7H,5-6H2,1H3,(H,18,19).
What are the key properties of 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid has a molecular weight of 282.25 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 62965529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).