2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine

C8H12F3N3O2 — CID 104634345

IUPAC2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCCOCC(N)c1noc(C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3O2/c1-2-3-15-4-5(12)6-13-7(16-14-6)8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyFYDKHAIVFZMNLO-UHFFFAOYSA-N
MW239.20 g/mol
LogP1.51
Rot. Bonds5

About 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine

2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 104634345) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID104634345
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC Name2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCCOCC(N)c1noc(C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3O2/c1-2-3-15-4-5(12)6-13-7(16-14-6)8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyFYDKHAIVFZMNLO-UHFFFAOYSA-N
XLogP1.51
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 51.51
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

1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634387
1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-1-amine
CID 43559931
1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 114212437
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634440
1-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 113435486
1-[5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634267
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 107974498
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634275
1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634360
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-propoxyethanamine
CID 104634245
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634404
1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634394

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 104634345) is 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine is CCCOCC(N)c1noc(C(F)(F)F)n1.
What is the InChIKey of 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is FYDKHAIVFZMNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2/c1-2-3-15-4-5(12)6-13-7(16-14-6)8(9,10)11/h5H,2-4,12H2,1H3.
What are the key properties of 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine?
2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 239.20 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 104634345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).