2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine

C7H14F3NOS — CID 61491353

IUPAC2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine
SMILESNCCSCCCOCC(F)(F)F
InChIInChI=1S/C7H14F3NOS/c8-7(9,10)6-12-3-1-4-13-5-2-11/h1-6,11H2
InChIKeySDNJERSVYHOYME-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.65
Rot. Bonds7

About 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine

2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine (PubChem CID 61491353) has the molecular formula C7H14F3NOS and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine
PubChem CID61491353
Molecular FormulaC7H14F3NOS
Molecular Weight217.26 g/mol
Exact Mass217.07
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine
SMILESNCCSCCCOCC(F)(F)F
InChIInChI=1S/C7H14F3NOS/c8-7(9,10)6-12-3-1-4-13-5-2-11/h1-6,11H2
InChIKeySDNJERSVYHOYME-UHFFFAOYSA-N
XLogP1.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine (CID 61491353) is 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine is NCCSCCCOCC(F)(F)F.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine?
The InChIKey is SDNJERSVYHOYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NOS/c8-7(9,10)6-12-3-1-4-13-5-2-11/h1-6,11H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine?
2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine has a molecular weight of 217.26 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanamine is sourced from PubChem (CID 61491353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).