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

C12H20F3N3O2 — CID 103151016

IUPACN-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(CC)Cc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-3-9(16-4-2)7-11-17-10(18-20-11)5-6-19-8-12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyHSJBXPABMHFQRW-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.12
Rot. Bonds9

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

N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 103151016) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID103151016
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC NameN-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(CC)Cc1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-3-9(16-4-2)7-11-17-10(18-20-11)5-6-19-8-12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyHSJBXPABMHFQRW-UHFFFAOYSA-N
XLogP2.12
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 103151016) is N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CCNC(CC)Cc1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is HSJBXPABMHFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-3-9(16-4-2)7-11-17-10(18-20-11)5-6-19-8-12(13,14)15/h9,16H,3-8H2,1-2H3.
What are the key properties of N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 295.31 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 103151016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).