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

C9H15F2N3O2 — CID 103211768

IUPAC2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(CCOCC(F)F)n1
InChIInChI=1S/C9H15F2N3O2/c1-6(4-12)9-13-8(16-14-9)2-3-15-5-7(10)11/h6-7H,2-5,12H2,1H3
InChIKeyPJTSYGMAXAHIFO-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.96
Rot. Bonds7

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

2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 103211768) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID103211768
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(CCOCC(F)F)n1
InChIInChI=1S/C9H15F2N3O2/c1-6(4-12)9-13-8(16-14-9)2-3-15-5-7(10)11/h6-7H,2-5,12H2,1H3
InChIKeyPJTSYGMAXAHIFO-UHFFFAOYSA-N
XLogP0.96
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.96
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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Related Compounds

2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211755
2-amino-2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 103211802
3-bromo-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103211790
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62652975
5-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-ethylpentan-1-amine
CID 103146362
2-ethoxy-1-[5-(2-ethoxyethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633999
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106527740
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 103211741
4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 103146258
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 103151056
2-[5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62653872
2-propan-2-yloxy-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211816

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 103211768) is 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is CC(CN)c1noc(CCOCC(F)F)n1.
What is the InChIKey of 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is PJTSYGMAXAHIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c1-6(4-12)9-13-8(16-14-9)2-3-15-5-7(10)11/h6-7H,2-5,12H2,1H3.
What are the key properties of 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 235.23 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 103211768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).