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

C10H14F3N3O3 — CID 103145906

IUPAC4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1COCC1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C10H14F3N3O3/c11-10(12,13)5-17-2-1-8-15-9(19-16-8)6-3-18-4-7(6)14/h6-7H,1-5,14H2
InChIKeyULBAYXTVMNJYPH-UHFFFAOYSA-N
MW281.23 g/mol
LogP0.63
Rot. Bonds5

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

4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 103145906) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID103145906
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESNC1COCC1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C10H14F3N3O3/c11-10(12,13)5-17-2-1-8-15-9(19-16-8)6-3-18-4-7(6)14/h6-7H,1-5,14H2
InChIKeyULBAYXTVMNJYPH-UHFFFAOYSA-N
XLogP0.63
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 103145906) is 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine is NC1COCC1c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is ULBAYXTVMNJYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c11-10(12,13)5-17-2-1-8-15-9(19-16-8)6-3-18-4-7(6)14/h6-7H,1-5,14H2.
What are the key properties of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 281.23 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 103145906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).