5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole

C8H11F3N2O — CID 123669252

IUPAC5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCCCCc1nc(C(F)(F)F)no1
InChIInChI=1S/C8H11F3N2O/c1-2-3-4-5-6-12-7(13-14-6)8(9,10)11/h2-5H2,1H3
InChIKeyAFROWNHKNRHCRH-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.82
Rot. Bonds4

About 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole

5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 123669252) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID123669252
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCCCCc1nc(C(F)(F)F)no1
InChIInChI=1S/C8H11F3N2O/c1-2-3-4-5-6-12-7(13-14-6)8(9,10)11/h2-5H2,1H3
InChIKeyAFROWNHKNRHCRH-UHFFFAOYSA-N
XLogP2.82
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 123669252) is 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole is CCCCCc1nc(C(F)(F)F)no1.
What is the InChIKey of 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is AFROWNHKNRHCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-2-3-4-5-6-12-7(13-14-6)8(9,10)11/h2-5H2,1H3.
What are the key properties of 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 208.18 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123669252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).