2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine

C6H12F3NOS — CID 61490851

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine
SMILESNCCSCCOCC(F)(F)F
InChIInChI=1S/C6H12F3NOS/c7-6(8,9)5-11-2-4-12-3-1-10/h1-5,10H2
InChIKeyDDBXAWBLROVURQ-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.26
Rot. Bonds6

About 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine

2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine (PubChem CID 61490851) has the molecular formula C6H12F3NOS and a molecular weight of 203.23 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine
PubChem CID61490851
Molecular FormulaC6H12F3NOS
Molecular Weight203.23 g/mol
Exact Mass203.06
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine
SMILESNCCSCCOCC(F)(F)F
InChIInChI=1S/C6H12F3NOS/c7-6(8,9)5-11-2-4-12-3-1-10/h1-5,10H2
InChIKeyDDBXAWBLROVURQ-UHFFFAOYSA-N
XLogP1.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.26
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-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine (CID 61490851) is 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine is NCCSCCOCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine?
The InChIKey is DDBXAWBLROVURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NOS/c7-6(8,9)5-11-2-4-12-3-1-10/h1-5,10H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine?
2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine has a molecular weight of 203.23 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]ethanamine is sourced from PubChem (CID 61490851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).