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

C13H19F2N3O2 — CID 103146378

IUPAC3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H19F2N3O2/c14-9(15)6-19-4-3-10-17-13(20-18-10)11-7-1-2-8(5-7)12(11)16/h7-9,11-12H,1-6,16H2
InChIKeyIJTHGPWLJBNMAG-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.73
Rot. Bonds6

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

3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 103146378) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
PubChem CID103146378
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
SMILESNC1C2CCC(C2)C1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H19F2N3O2/c14-9(15)6-19-4-3-10-17-13(20-18-10)11-7-1-2-8(5-7)12(11)16/h7-9,11-12H,1-6,16H2
InChIKeyIJTHGPWLJBNMAG-UHFFFAOYSA-N
XLogP1.73
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.73
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-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine (CID 103146378) is 3-[3-[2-(2,2-difluoroethoxy)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-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is NC1C2CCC(C2)C1c1nc(CCOCC(F)F)no1.
What is the InChIKey of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is IJTHGPWLJBNMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c14-9(15)6-19-4-3-10-17-13(20-18-10)11-7-1-2-8(5-7)12(11)16/h7-9,11-12H,1-6,16H2.
What are the key properties of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine?
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 287.31 g/mol, XLogP of 1.73, 6 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-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 103146378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).