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

C9H11F3N2O3 — CID 61392811

IUPAC5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)5-6-13-7(17-14-6)3-1-2-4-8(15)16/h1-5H2,(H,15,16)
InChIKeyYPNJCIUKQQPTPY-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.97
Rot. Bonds6

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

5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid (PubChem CID 61392811) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
PubChem CID61392811
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)5-6-13-7(17-14-6)3-1-2-4-8(15)16/h1-5H2,(H,15,16)
InChIKeyYPNJCIUKQQPTPY-UHFFFAOYSA-N
XLogP1.97
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The IUPAC name of 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid (CID 61392811) is 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The canonical SMILES for 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid is O=C(O)CCCCc1nc(CC(F)(F)F)no1.
What is the InChIKey of 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
The InChIKey is YPNJCIUKQQPTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)5-6-13-7(17-14-6)3-1-2-4-8(15)16/h1-5H2,(H,15,16).
What are the key properties of 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid?
5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid has a molecular weight of 252.19 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid is sourced from PubChem (CID 61392811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).