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

C9H14F3N3OS — CID 79258270

IUPAC2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCCSCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-2-3-17-5-7-14-8(16-15-7)4-13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyQOTLBNLXIQMRMU-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.36
Rot. Bonds7

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

2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 79258270) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID79258270
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCCSCc1noc(CNCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3OS/c1-2-3-17-5-7-14-8(16-15-7)4-13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyQOTLBNLXIQMRMU-UHFFFAOYSA-N
XLogP2.36
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.36
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-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 79258270) is 2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCCSCc1noc(CNCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is QOTLBNLXIQMRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-2-3-17-5-7-14-8(16-15-7)4-13-6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 269.29 g/mol, XLogP of 2.36, 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-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 79258270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).