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

C11H18F3N3O2 — CID 103150997

IUPAC2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)C(C)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C11H18F3N3O2/c1-3-8(15)7(2)10-16-9(17-19-10)4-5-18-6-11(12,13)14/h7-8H,3-6,15H2,1-2H3
InChIKeyKSGPBOHZPOFIIL-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.03
Rot. Bonds7

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

2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 103150997) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound Name2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID103150997
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)C(C)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C11H18F3N3O2/c1-3-8(15)7(2)10-16-9(17-19-10)4-5-18-6-11(12,13)14/h7-8H,3-6,15H2,1-2H3
InChIKeyKSGPBOHZPOFIIL-UHFFFAOYSA-N
XLogP2.03
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
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 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 103150997) is 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCC(N)C(C)c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is KSGPBOHZPOFIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-3-8(15)7(2)10-16-9(17-19-10)4-5-18-6-11(12,13)14/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 281.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 103150997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).