4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine

C11H17F2N3O3 — CID 103146283

IUPAC4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine
SMILESCC1(c2nc(CCOCC(F)F)no2)COCC1N
InChIInChI=1S/C11H17F2N3O3/c1-11(6-18-4-7(11)14)10-15-9(16-19-10)2-3-17-5-8(12)13/h7-8H,2-6,14H2,1H3
InChIKeyUJQZBFLNKCNUNN-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.51
Rot. Bonds6

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

4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine (PubChem CID 103146283) has the molecular formula C11H17F2N3O3 and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine.

Molecular Properties

Compound Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine
PubChem CID103146283
Molecular FormulaC11H17F2N3O3
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine
SMILESCC1(c2nc(CCOCC(F)F)no2)COCC1N
InChIInChI=1S/C11H17F2N3O3/c1-11(6-18-4-7(11)14)10-15-9(16-19-10)2-3-17-5-8(12)13/h7-8H,2-6,14H2,1H3
InChIKeyUJQZBFLNKCNUNN-UHFFFAOYSA-N
XLogP0.51
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.51
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-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine?
The IUPAC name of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine (CID 103146283) is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine.
What is the SMILES notation for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine?
The canonical SMILES for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine is CC1(c2nc(CCOCC(F)F)no2)COCC1N.
What is the InChIKey of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine?
The InChIKey is UJQZBFLNKCNUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O3/c1-11(6-18-4-7(11)14)10-15-9(16-19-10)2-3-17-5-8(12)13/h7-8H,2-6,14H2,1H3.
What are the key properties of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine?
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine has a molecular weight of 277.27 g/mol, XLogP of 0.51, 6 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-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine is sourced from PubChem (CID 103146283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).