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

C8H9F3N2O3 — CID 61392851

IUPAC4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)4-5-12-6(16-13-5)2-1-3-7(14)15/h1-4H2,(H,14,15)
InChIKeyPIFKUULTVJVHSG-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.58
Rot. Bonds5

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

4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 61392851) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID61392851
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O3/c9-8(10,11)4-5-12-6(16-13-5)2-1-3-7(14)15/h1-4H2,(H,14,15)
InChIKeyPIFKUULTVJVHSG-UHFFFAOYSA-N
XLogP1.58
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 61392851) is 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is O=C(O)CCCc1nc(CC(F)(F)F)no1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is PIFKUULTVJVHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c9-8(10,11)4-5-12-6(16-13-5)2-1-3-7(14)15/h1-4H2,(H,14,15).
What are the key properties of 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 238.16 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 61392851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).