5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

C9H14F3N3O — CID 61392896

IUPAC5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-7-14-8(16-15-7)4-2-1-3-5-13/h1-6,13H2
InChIKeyGERKOFIASQGDCO-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.85
Rot. Bonds6

About 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 61392896) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID61392896
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)6-7-14-8(16-15-7)4-2-1-3-5-13/h1-6,13H2
InChIKeyGERKOFIASQGDCO-UHFFFAOYSA-N
XLogP1.85
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.85
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]pentan-1-amine?
The IUPAC name of 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 61392896) is 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is NCCCCCc1nc(CC(F)(F)F)no1.
What is the InChIKey of 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is GERKOFIASQGDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)6-7-14-8(16-15-7)4-2-1-3-5-13/h1-6,13H2.
What are the key properties of 5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 237.22 g/mol, XLogP of 1.85, 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]pentan-1-amine is sourced from PubChem (CID 61392896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).