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

C12H21F2N3O2 — CID 103151055

IUPAC1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
SMILESCCCC(Cc1nc(CCOCC(F)F)no1)NC
InChIInChI=1S/C12H21F2N3O2/c1-3-4-9(15-2)7-12-16-11(17-19-12)5-6-18-8-10(13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyQOVFPBKMMPEMNG-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.82
Rot. Bonds10

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

1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine (PubChem CID 103151055) has the molecular formula C12H21F2N3O2 and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine.

Molecular Properties

Compound Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
PubChem CID103151055
Molecular FormulaC12H21F2N3O2
Molecular Weight277.31 g/mol
Exact Mass277.16
IUPAC Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
SMILESCCCC(Cc1nc(CCOCC(F)F)no1)NC
InChIInChI=1S/C12H21F2N3O2/c1-3-4-9(15-2)7-12-16-11(17-19-12)5-6-18-8-10(13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyQOVFPBKMMPEMNG-UHFFFAOYSA-N
XLogP1.82
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.82
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-methylpentan-2-amine?
The IUPAC name of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine (CID 103151055) is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine.
What is the SMILES notation for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine?
The canonical SMILES for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine is CCCC(Cc1nc(CCOCC(F)F)no1)NC.
What is the InChIKey of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine?
The InChIKey is QOVFPBKMMPEMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O2/c1-3-4-9(15-2)7-12-16-11(17-19-12)5-6-18-8-10(13)14/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine?
1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine has a molecular weight of 277.31 g/mol, XLogP of 1.82, 10 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-methylpentan-2-amine is sourced from PubChem (CID 103151055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).