2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine

C6H10F3NS — CID 58684940

IUPAC2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine
SMILESNCCSCCC(F)=C(F)F
InChIInChI=1S/C6H10F3NS/c7-5(6(8)9)1-3-11-4-2-10/h1-4,10H2
InChIKeyAXDXEOUTFRINBY-UHFFFAOYSA-N
MW185.21 g/mol
LogP2.15
Rot. Bonds5

About 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine

2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine (PubChem CID 58684940) has the molecular formula C6H10F3NS and a molecular weight of 185.21 g/mol. Its IUPAC name is 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine
PubChem CID58684940
Molecular FormulaC6H10F3NS
Molecular Weight185.21 g/mol
Exact Mass185.05
IUPAC Name2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine
SMILESNCCSCCC(F)=C(F)F
InChIInChI=1S/C6H10F3NS/c7-5(6(8)9)1-3-11-4-2-10/h1-4,10H2
InChIKeyAXDXEOUTFRINBY-UHFFFAOYSA-N
XLogP2.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 52.15
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-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine?
The IUPAC name of 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine (CID 58684940) is 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine.
What is the SMILES notation for 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine?
The canonical SMILES for 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine is NCCSCCC(F)=C(F)F.
What is the InChIKey of 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine?
The InChIKey is AXDXEOUTFRINBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NS/c7-5(6(8)9)1-3-11-4-2-10/h1-4,10H2.
What are the key properties of 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine?
2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine has a molecular weight of 185.21 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-trifluorobut-3-enylsulfanyl)ethanamine is sourced from PubChem (CID 58684940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).