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

C9H15F2N3O2 — CID 103211766

IUPAC3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESNCCCc1noc(CCOCC(F)F)n1
InChIInChI=1S/C9H15F2N3O2/c10-7(11)6-15-5-3-9-13-8(14-16-9)2-1-4-12/h7H,1-6,12H2
InChIKeyGNHBTNJXVSOOGO-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.79
Rot. Bonds8

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

3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 103211766) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID103211766
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESNCCCc1noc(CCOCC(F)F)n1
InChIInChI=1S/C9H15F2N3O2/c10-7(11)6-15-5-3-9-13-8(14-16-9)2-1-4-12/h7H,1-6,12H2
InChIKeyGNHBTNJXVSOOGO-UHFFFAOYSA-N
XLogP0.79
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.79
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

CID 122360071
CID 122360071
CID 91907152
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CID 61333330
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CID 61392906
CID 61392906
CID 62667220
CID 62667220
CID 63871383
CID 63871383
CID 65715446
CID 65715446
CID 66433061
CID 66433061
CID 79952845
CID 79952845
CID 79953546
CID 79953546
CID 79954049
CID 79954049
CID 79954050
CID 79954050

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 103211766) is 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is NCCCc1noc(CCOCC(F)F)n1.
What is the InChIKey of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is GNHBTNJXVSOOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c10-7(11)6-15-5-3-9-13-8(14-16-9)2-1-4-12/h7H,1-6,12H2.
What are the key properties of 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
3-[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 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 103211766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).