3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine

C13H18F3N3O2 — CID 103146091

IUPAC3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)6-20-4-3-9-18-12(21-19-9)10-7-1-2-8(5-7)11(10)17/h7-8,10-11H,1-6,17H2
InChIKeyFJIPYLIIBPQTOP-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.03
Rot. Bonds5

About 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine

3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 103146091) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
PubChem CID103146091
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)6-20-4-3-9-18-12(21-19-9)10-7-1-2-8(5-7)11(10)17/h7-8,10-11H,1-6,17H2
InChIKeyFJIPYLIIBPQTOP-UHFFFAOYSA-N
XLogP2.03
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (CID 103146091) is 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is NC1C2CCC(C2)C1c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is FJIPYLIIBPQTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)6-20-4-3-9-18-12(21-19-9)10-7-1-2-8(5-7)11(10)17/h7-8,10-11H,1-6,17H2.
What are the key properties of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 305.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 103146091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).