N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H13F3N2S — CID 103871862

IUPACN-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCn1ccc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2S/c1-14-4-2-8(7-14)6-13-3-5-15-9(10,11)12/h2,4,7,13H,3,5-6H2,1H3
InChIKeyNJRYVKBBMVGCMY-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.37
Rot. Bonds5

About N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103871862) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103871862
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCn1ccc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2S/c1-14-4-2-8(7-14)6-13-3-5-15-9(10,11)12/h2,4,7,13H,3,5-6H2,1H3
InChIKeyNJRYVKBBMVGCMY-UHFFFAOYSA-N
XLogP2.37
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 103871862) is N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cn1ccc(CNCCSC(F)(F)F)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is NJRYVKBBMVGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-14-4-2-8(7-14)6-13-3-5-15-9(10,11)12/h2,4,7,13H,3,5-6H2,1H3.
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 238.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103871862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).