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

C13H12ClFN2O3 — CID 62965353

IUPAC4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(-c2c(F)cccc2Cl)o1
InChIInChI=1S/C13H12ClFN2O3/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)
InChIKeyHLLPDQOGIJCGDH-UHFFFAOYSA-N
MW298.70 g/mol
LogP3.18
Rot. Bonds5

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

4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (PubChem CID 62965353) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is 4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
PubChem CID62965353
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Name4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(-c2c(F)cccc2Cl)o1
InChIInChI=1S/C13H12ClFN2O3/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)
InChIKeyHLLPDQOGIJCGDH-UHFFFAOYSA-N
XLogP3.18
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (CID 62965353) is 4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cc1nnc(-c2c(F)cccc2Cl)o1.
What is the InChIKey of 4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The InChIKey is HLLPDQOGIJCGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/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-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid has a molecular weight of 298.70 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 62965353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).