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

C11H16F3N3O3 — CID 103146003

IUPAC4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCC1(c2nc(CCOCC(F)(F)F)no2)COCC1N
InChIInChI=1S/C11H16F3N3O3/c1-10(5-19-4-7(10)15)9-16-8(17-20-9)2-3-18-6-11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyXCQFDWKYPCPIRA-UHFFFAOYSA-N
MW295.26 g/mol
LogP0.81
Rot. Bonds5

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

4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 103146003) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID103146003
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCC1(c2nc(CCOCC(F)(F)F)no2)COCC1N
InChIInChI=1S/C11H16F3N3O3/c1-10(5-19-4-7(10)15)9-16-8(17-20-9)2-3-18-6-11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyXCQFDWKYPCPIRA-UHFFFAOYSA-N
XLogP0.81
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.81
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-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 103146003) is 4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine is CC1(c2nc(CCOCC(F)(F)F)no2)COCC1N.
What is the InChIKey of 4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is XCQFDWKYPCPIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-10(5-19-4-7(10)15)9-16-8(17-20-9)2-3-18-6-11(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of 4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 295.26 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 103146003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).