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

C11H8F2N2O3 — CID 54929197

IUPAC3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nnc(-c2ccc(F)c(F)c2)o1
InChIInChI=1S/C11H8F2N2O3/c12-7-2-1-6(5-8(7)13)11-15-14-9(18-11)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyPSJWKRNKIMZGIV-UHFFFAOYSA-N
MW254.19 g/mol
LogP2.03
Rot. Bonds4

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

3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 54929197) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID54929197
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nnc(-c2ccc(F)c(F)c2)o1
InChIInChI=1S/C11H8F2N2O3/c12-7-2-1-6(5-8(7)13)11-15-14-9(18-11)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyPSJWKRNKIMZGIV-UHFFFAOYSA-N
XLogP2.03
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 63186938
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
3-[5-(3-hydroxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929244
4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 63186939
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
3-[5-(3,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107980690
N-(3,4-difluorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334114
3-[5-(4-propylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 94692581
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930127
3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929338
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid (CID 54929197) is 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid is O=C(O)CCc1nnc(-c2ccc(F)c(F)c2)o1.
What is the InChIKey of 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is PSJWKRNKIMZGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c12-7-2-1-6(5-8(7)13)11-15-14-9(18-11)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 254.19 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 54929197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).