N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C13H20FNO3S2 — CID 63805002

IUPACN-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SCCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H20FNO3S2/c1-18-6-5-15-10-11-3-4-13(12(14)9-11)19-7-8-20(2,16)17/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyYNZHHFTXGGVJQE-UHFFFAOYSA-N
MW321.44 g/mol
LogP1.70
Rot. Bonds9

About N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63805002) has the molecular formula C13H20FNO3S2 and a molecular weight of 321.44 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63805002
Molecular FormulaC13H20FNO3S2
Molecular Weight321.44 g/mol
Exact Mass321.09
IUPAC NameN-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SCCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H20FNO3S2/c1-18-6-5-15-10-11-3-4-13(12(14)9-11)19-7-8-20(2,16)17/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyYNZHHFTXGGVJQE-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine 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-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 63805002) is N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(SCCS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is YNZHHFTXGGVJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S2/c1-18-6-5-15-10-11-3-4-13(12(14)9-11)19-7-8-20(2,16)17/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 321.44 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63805002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).