2-(4,4,4-trifluorobutylsulfanyl)ethanamine

C6H12F3NS — CID 58684267

IUPAC2-(4,4,4-trifluorobutylsulfanyl)ethanamine
SMILESNCCSCCCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c7-6(8,9)2-1-4-11-5-3-10/h1-5,10H2
InChIKeyICBJGBTVNNQMNS-UHFFFAOYSA-N
MW187.23 g/mol
LogP2.02
Rot. Bonds5

About 2-(4,4,4-trifluorobutylsulfanyl)ethanamine

2-(4,4,4-trifluorobutylsulfanyl)ethanamine (PubChem CID 58684267) has the molecular formula C6H12F3NS and a molecular weight of 187.23 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfanyl)ethanamine
PubChem CID58684267
Molecular FormulaC6H12F3NS
Molecular Weight187.23 g/mol
Exact Mass187.06
IUPAC Name2-(4,4,4-trifluorobutylsulfanyl)ethanamine
SMILESNCCSCCCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c7-6(8,9)2-1-4-11-5-3-10/h1-5,10H2
InChIKeyICBJGBTVNNQMNS-UHFFFAOYSA-N
XLogP2.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.02
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-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfanyl)ethanamine (CID 58684267) is 2-(4,4,4-trifluorobutylsulfanyl)ethanamine.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfanyl)ethanamine is NCCSCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The InChIKey is ICBJGBTVNNQMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NS/c7-6(8,9)2-1-4-11-5-3-10/h1-5,10H2.
What are the key properties of 2-(4,4,4-trifluorobutylsulfanyl)ethanamine?
2-(4,4,4-trifluorobutylsulfanyl)ethanamine has a molecular weight of 187.23 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfanyl)ethanamine is sourced from PubChem (CID 58684267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).