2-(4,4,4-trifluorobutylsulfonyl)ethanamine

C6H12F3NO2S — CID 58684282

IUPAC2-(4,4,4-trifluorobutylsulfonyl)ethanamine
SMILESNCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c7-6(8,9)2-1-4-13(11,12)5-3-10/h1-5,10H2
InChIKeyWCIYMTGJJWKBLL-UHFFFAOYSA-N
MW219.23 g/mol
LogP0.70
Rot. Bonds5

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

2-(4,4,4-trifluorobutylsulfonyl)ethanamine (PubChem CID 58684282) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonyl)ethanamine.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonyl)ethanamine
PubChem CID58684282
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name2-(4,4,4-trifluorobutylsulfonyl)ethanamine
SMILESNCCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c7-6(8,9)2-1-4-13(11,12)5-3-10/h1-5,10H2
InChIKeyWCIYMTGJJWKBLL-UHFFFAOYSA-N
XLogP0.70
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfonyl)ethanamine?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonyl)ethanamine (CID 58684282) is 2-(4,4,4-trifluorobutylsulfonyl)ethanamine.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonyl)ethanamine?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonyl)ethanamine is NCCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonyl)ethanamine?
The InChIKey is WCIYMTGJJWKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c7-6(8,9)2-1-4-13(11,12)5-3-10/h1-5,10H2.
What are the key properties of 2-(4,4,4-trifluorobutylsulfonyl)ethanamine?
2-(4,4,4-trifluorobutylsulfonyl)ethanamine has a molecular weight of 219.23 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonyl)ethanamine is sourced from PubChem (CID 58684282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).