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

C12H21F2N3O2 — CID 103146284

IUPAC2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
SMILESCC(C)CC(CN)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H21F2N3O2/c1-8(2)5-9(6-15)12-16-11(17-19-12)3-4-18-7-10(13)14/h8-10H,3-7,15H2,1-2H3
InChIKeyHNZBTLUETXAGMB-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.98
Rot. Bonds9

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

2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine (PubChem CID 103146284) has the molecular formula C12H21F2N3O2 and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
PubChem CID103146284
Molecular FormulaC12H21F2N3O2
Molecular Weight277.31 g/mol
Exact Mass277.16
IUPAC Name2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
SMILESCC(C)CC(CN)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H21F2N3O2/c1-8(2)5-9(6-15)12-16-11(17-19-12)3-4-18-7-10(13)14/h8-10H,3-7,15H2,1-2H3
InChIKeyHNZBTLUETXAGMB-UHFFFAOYSA-N
XLogP1.98
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.98
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 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The IUPAC name of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine (CID 103146284) is 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine.
What is the SMILES notation for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The canonical SMILES for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine is CC(C)CC(CN)c1nc(CCOCC(F)F)no1.
What is the InChIKey of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The InChIKey is HNZBTLUETXAGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O2/c1-8(2)5-9(6-15)12-16-11(17-19-12)3-4-18-7-10(13)14/h8-10H,3-7,15H2,1-2H3.
What are the key properties of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine has a molecular weight of 277.31 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 103146284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).