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

C13H22F3N3O2 — CID 103151021

IUPACN-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCNC(CC)C(C)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-4-10(17-5-2)9(3)12-18-11(19-21-12)6-7-20-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeySSOHXNXBKAPNJG-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.68
Rot. Bonds9

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

N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 103151021) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound NameN-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID103151021
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC NameN-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCNC(CC)C(C)c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C13H22F3N3O2/c1-4-10(17-5-2)9(3)12-18-11(19-21-12)6-7-20-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeySSOHXNXBKAPNJG-UHFFFAOYSA-N
XLogP2.68
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.68
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 N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 103151021) is N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCNC(CC)C(C)c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is SSOHXNXBKAPNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-4-10(17-5-2)9(3)12-18-11(19-21-12)6-7-20-8-13(14,15)16/h9-10,17H,4-8H2,1-3H3.
What are the key properties of N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 309.33 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 103151021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).