1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine

C9H17F3N2S — CID 116616994

IUPAC1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(CCSC(F)(F)F)C1
InChIInChI=1S/C9H17F3N2S/c1-7(13)8-2-3-14(6-8)4-5-15-9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyVQYDOAGWNZVUKO-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.91
Rot. Bonds4

About 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine

1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine (PubChem CID 116616994) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine
PubChem CID116616994
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(CCSC(F)(F)F)C1
InChIInChI=1S/C9H17F3N2S/c1-7(13)8-2-3-14(6-8)4-5-15-9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyVQYDOAGWNZVUKO-UHFFFAOYSA-N
XLogP1.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine (CID 116616994) is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(CCSC(F)(F)F)C1.
What is the InChIKey of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is VQYDOAGWNZVUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-7(13)8-2-3-14(6-8)4-5-15-9(10,11)12/h7-8H,2-6,13H2,1H3.
What are the key properties of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine?
1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 242.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 116616994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).