4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H9F3N2O3 — CID 63186939

IUPAC4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C12H9F3N2O3/c13-7-4-6(5-8(14)11(7)15)12-17-16-9(20-12)2-1-3-10(18)19/h4-5H,1-3H2,(H,18,19)
InChIKeyTXNQEXSJJVKEIZ-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.56
Rot. Bonds5

About 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 63186939) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID63186939
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C12H9F3N2O3/c13-7-4-6(5-8(14)11(7)15)12-17-16-9(20-12)2-1-3-10(18)19/h4-5H,1-3H2,(H,18,19)
InChIKeyTXNQEXSJJVKEIZ-UHFFFAOYSA-N
XLogP2.56
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 63186938
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
4-[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929793
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
3-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929197
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930127
4-[5-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55099628
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432
4-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114822229

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 63186939) is 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2cc(F)c(F)c(F)c2)o1.
What is the InChIKey of 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is TXNQEXSJJVKEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-7-4-6(5-8(14)11(7)15)12-17-16-9(20-12)2-1-3-10(18)19/h4-5H,1-3H2,(H,18,19).
What are the key properties of 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 286.21 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 63186939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).