N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

C7H9F3N2OS — CID 116615683

IUPACN-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1ccon1
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)14-4-2-11-5-6-1-3-13-12-6/h1,3,11H,2,4-5H2
InChIKeyOJCJCDXAOBCUJJ-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.02
Rot. Bonds5

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

N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 116615683) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID116615683
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC NameN-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1ccon1
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)14-4-2-11-5-6-1-3-13-12-6/h1,3,11H,2,4-5H2
InChIKeyOJCJCDXAOBCUJJ-UHFFFAOYSA-N
XLogP2.02
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (CID 116615683) is N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is FC(F)(F)SCCNCc1ccon1.
What is the InChIKey of N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is OJCJCDXAOBCUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c8-7(9,10)14-4-2-11-5-6-1-3-13-12-6/h1,3,11H,2,4-5H2.
What are the key properties of N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 226.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 116615683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).