N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

C8H15F3N2S — CID 106427041

IUPACN-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCC1CCCN1
InChIInChI=1S/C8H15F3N2S/c9-8(10,11)14-5-4-12-6-7-2-1-3-13-7/h7,12-13H,1-6H2
InChIKeyYIWRANUKLLOVDH-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.58
Rot. Bonds5

About N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106427041) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106427041
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC NameN-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCC1CCCN1
InChIInChI=1S/C8H15F3N2S/c9-8(10,11)14-5-4-12-6-7-2-1-3-13-7/h7,12-13H,1-6H2
InChIKeyYIWRANUKLLOVDH-UHFFFAOYSA-N
XLogP1.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
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 N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (CID 106427041) is N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is FC(F)(F)SCCNCC1CCCN1.
What is the InChIKey of N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is YIWRANUKLLOVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c9-8(10,11)14-5-4-12-6-7-2-1-3-13-7/h7,12-13H,1-6H2.
What are the key properties of N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 228.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106427041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).