N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

C8H11F3N2S — CID 103746798

IUPACN-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1cc[nH]c1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)14-4-3-13-6-7-1-2-12-5-7/h1-2,5,12-13H,3-4,6H2
InChIKeyHECKLGDESLVJRF-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.36
Rot. Bonds5

About N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103746798) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103746798
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC NameN-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCc1cc[nH]c1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)14-4-3-13-6-7-1-2-12-5-7/h1-2,5,12-13H,3-4,6H2
InChIKeyHECKLGDESLVJRF-UHFFFAOYSA-N
XLogP2.36
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (CID 103746798) is N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is FC(F)(F)SCCNCc1cc[nH]c1.
What is the InChIKey of N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is HECKLGDESLVJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c9-8(10,11)14-4-3-13-6-7-1-2-12-5-7/h1-2,5,12-13H,3-4,6H2.
What are the key properties of N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 224.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrrol-3-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103746798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).