2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

C12H12F3N3OS — CID 106395329

IUPAC2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESFC(F)(F)Sc1ccc(CNCCc2ncon2)cc1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)20-10-3-1-9(2-4-10)7-16-6-5-11-17-8-19-18-11/h1-4,8,16H,5-7H2
InChIKeyPZURGSORDTUODA-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.01
Rot. Bonds6

About 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 106395329) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID106395329
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESFC(F)(F)Sc1ccc(CNCCc2ncon2)cc1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)20-10-3-1-9(2-4-10)7-16-6-5-11-17-8-19-18-11/h1-4,8,16H,5-7H2
InChIKeyPZURGSORDTUODA-UHFFFAOYSA-N
XLogP3.01
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.01
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-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (CID 106395329) is 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is FC(F)(F)Sc1ccc(CNCCc2ncon2)cc1.
What is the InChIKey of 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is PZURGSORDTUODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)20-10-3-1-9(2-4-10)7-16-6-5-11-17-8-19-18-11/h1-4,8,16H,5-7H2.
What are the key properties of 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 303.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-3-yl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 106395329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).