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

C10H15F3N2S — CID 103270453

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCn1ccc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C10H15F3N2S/c1-2-15-5-3-9(8-15)7-14-4-6-16-10(11,12)13/h3,5,8,14H,2,4,6-7H2,1H3
InChIKeyLKXYVSFKITWLKF-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.85
Rot. Bonds6

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

N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 103270453) has the molecular formula C10H15F3N2S and a molecular weight of 252.30 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID103270453
Molecular FormulaC10H15F3N2S
Molecular Weight252.30 g/mol
Exact Mass252.09
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCn1ccc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C10H15F3N2S/c1-2-15-5-3-9(8-15)7-14-4-6-16-10(11,12)13/h3,5,8,14H,2,4,6-7H2,1H3
InChIKeyLKXYVSFKITWLKF-UHFFFAOYSA-N
XLogP2.85
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1-ethylpyrrol-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-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 103270453) is N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CCn1ccc(CNCCSC(F)(F)F)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is LKXYVSFKITWLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2S/c1-2-15-5-3-9(8-15)7-14-4-6-16-10(11,12)13/h3,5,8,14H,2,4,6-7H2,1H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 252.30 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 103270453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).