2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine

C9H16F3NOS — CID 62989274

IUPAC2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine
SMILESFC(F)(F)CNCCSC1CCOCC1
InChIInChI=1S/C9H16F3NOS/c10-9(11,12)7-13-3-6-15-8-1-4-14-5-2-8/h8,13H,1-7H2
InChIKeyOTJWQOMMAQFWOZ-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.05
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine (PubChem CID 62989274) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine
PubChem CID62989274
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine
SMILESFC(F)(F)CNCCSC1CCOCC1
InChIInChI=1S/C9H16F3NOS/c10-9(11,12)7-13-3-6-15-8-1-4-14-5-2-8/h8,13H,1-7H2
InChIKeyOTJWQOMMAQFWOZ-UHFFFAOYSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.05
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-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine (CID 62989274) is 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine is FC(F)(F)CNCCSC1CCOCC1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine?
The InChIKey is OTJWQOMMAQFWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c10-9(11,12)7-13-3-6-15-8-1-4-14-5-2-8/h8,13H,1-7H2.
What are the key properties of 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine has a molecular weight of 243.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(oxan-4-ylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 62989274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).