2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride

C4H9ClF3NS — CID 71757786

IUPAC2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride
SMILESCl.NCCSCC(F)(F)F
InChIInChI=1S/C4H8F3NS.ClH/c5-4(6,7)3-9-2-1-8;/h1-3,8H2;1H
InChIKeyBXYJLHCBJUDZND-UHFFFAOYSA-N
MW195.64 g/mol
LogP1.66
Rot. Bonds3

About 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride

2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride (PubChem CID 71757786) has the molecular formula C4H9ClF3NS and a molecular weight of 195.64 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride
PubChem CID71757786
Molecular FormulaC4H9ClF3NS
Molecular Weight195.64 g/mol
Exact Mass195.01
IUPAC Name2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride
SMILESCl.NCCSCC(F)(F)F
InChIInChI=1S/C4H8F3NS.ClH/c5-4(6,7)3-9-2-1-8;/h1-3,8H2;1H
InChIKeyBXYJLHCBJUDZND-UHFFFAOYSA-N
XLogP1.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.64
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride (CID 71757786) is 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride is Cl.NCCSCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride?
The InChIKey is BXYJLHCBJUDZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NS.ClH/c5-4(6,7)3-9-2-1-8;/h1-3,8H2;1H.
What are the key properties of 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride?
2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride has a molecular weight of 195.64 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfanyl)ethanamine;hydrochloride is sourced from PubChem (CID 71757786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).