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

C13H23F2N3O2 — CID 103151049

IUPAC1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(CC)Cc1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H23F2N3O2/c1-3-6-16-10(4-2)8-13-17-12(18-20-13)5-7-19-9-11(14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyZRCVIOIHHSDSDG-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.21
Rot. Bonds11

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

1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (PubChem CID 103151049) has the molecular formula C13H23F2N3O2 and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
PubChem CID103151049
Molecular FormulaC13H23F2N3O2
Molecular Weight291.34 g/mol
Exact Mass291.18
IUPAC Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(CC)Cc1nc(CCOCC(F)F)no1
InChIInChI=1S/C13H23F2N3O2/c1-3-6-16-10(4-2)8-13-17-12(18-20-13)5-7-19-9-11(14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyZRCVIOIHHSDSDG-UHFFFAOYSA-N
XLogP2.21
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The IUPAC name of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (CID 103151049) is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.
What is the SMILES notation for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The canonical SMILES for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is CCCNC(CC)Cc1nc(CCOCC(F)F)no1.
What is the InChIKey of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The InChIKey is ZRCVIOIHHSDSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O2/c1-3-6-16-10(4-2)8-13-17-12(18-20-13)5-7-19-9-11(14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine has a molecular weight of 291.34 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is sourced from PubChem (CID 103151049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).