N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

C6H8F3N3OS — CID 106399365

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1ncon1
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)14-2-1-10-3-5-11-4-13-12-5/h4,10H,1-3H2
InChIKeyDCKLYPRUJFAJKG-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.41
Rot. Bonds5

About N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106399365) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106399365
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1ncon1
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)14-2-1-10-3-5-11-4-13-12-5/h4,10H,1-3H2
InChIKeyDCKLYPRUJFAJKG-UHFFFAOYSA-N
XLogP1.41
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.41
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

3-ethylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine
CID 106394094
2,2-difluoro-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106399000
N-(1,2,4-oxadiazol-3-ylmethyl)-1-pyrimidin-2-ylmethanamine
CID 106398647
2-butoxy-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106398905
N-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-yloxyethanamine
CID 106398904
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106371593
N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615427
1-(2-bromophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106393956
N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584884
N-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427006
1-[4-(difluoromethyl)phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 114182980
2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 106395789

Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (CID 106399365) is N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is FC(F)(F)SCCNCc1ncon1.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is DCKLYPRUJFAJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c7-6(8,9)14-2-1-10-3-5-11-4-13-12-5/h4,10H,1-3H2.
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 227.21 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106399365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).