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

C11H17F2N3O3 — CID 103146236

IUPAC4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1(c2nc(CCOCC(F)F)no2)CCOCC1
InChIInChI=1S/C11H17F2N3O3/c12-8(13)7-18-4-1-9-15-10(19-16-9)11(14)2-5-17-6-3-11/h8H,1-7,14H2
InChIKeyPEBQIKLCVNELAN-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.86
Rot. Bonds6

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

4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine (PubChem CID 103146236) 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]oxan-4-amine.

Molecular Properties

Compound Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
PubChem CID103146236
Molecular FormulaC11H17F2N3O3
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1(c2nc(CCOCC(F)F)no2)CCOCC1
InChIInChI=1S/C11H17F2N3O3/c12-8(13)7-18-4-1-9-15-10(19-16-9)11(14)2-5-17-6-3-11/h8H,1-7,14H2
InChIKeyPEBQIKLCVNELAN-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
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]oxan-4-amine?
The IUPAC name of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine (CID 103146236) is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine.
What is the SMILES notation for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The canonical SMILES for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine is NC1(c2nc(CCOCC(F)F)no2)CCOCC1.
What is the InChIKey of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The InChIKey is PEBQIKLCVNELAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O3/c12-8(13)7-18-4-1-9-15-10(19-16-9)11(14)2-5-17-6-3-11/h8H,1-7,14H2.
What are the key properties of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine has a molecular weight of 277.27 g/mol, XLogP of 0.86, 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]oxan-4-amine is sourced from PubChem (CID 103146236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).