2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C9H14F3N3O2 — CID 79258024

IUPAC2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOCCCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O2/c1-16-4-2-3-7-14-8(17-15-7)5-13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyYSOLBGMSQZUBHJ-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.30
Rot. Bonds7

About 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 79258024) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID79258024
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOCCCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O2/c1-16-4-2-3-7-14-8(17-15-7)5-13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyYSOLBGMSQZUBHJ-UHFFFAOYSA-N
XLogP1.30
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.30
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 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 79258024) is 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is COCCCc1noc(CNCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is YSOLBGMSQZUBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-16-4-2-3-7-14-8(17-15-7)5-13-6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 253.22 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 79258024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).