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

C13H20FNO4S — CID 115955370

IUPACN-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(F)c1OCCS(C)(=O)=O
InChIInChI=1S/C13H20FNO4S/c1-18-7-6-15-10-11-4-3-5-12(14)13(11)19-8-9-20(2,16)17/h3-5,15H,6-10H2,1-2H3
InChIKeyZUGAOCQWCAOTDA-UHFFFAOYSA-N
MW305.37 g/mol
LogP0.99
Rot. Bonds9

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

N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 115955370) has the molecular formula C13H20FNO4S and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID115955370
Molecular FormulaC13H20FNO4S
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC NameN-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(F)c1OCCS(C)(=O)=O
InChIInChI=1S/C13H20FNO4S/c1-18-7-6-15-10-11-4-3-5-12(14)13(11)19-8-9-20(2,16)17/h3-5,15H,6-10H2,1-2H3
InChIKeyZUGAOCQWCAOTDA-UHFFFAOYSA-N
XLogP0.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 115953412
N-[(3-fluoro-2-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 112610863
N-[(3-fluoro-2-phenylmethoxyphenyl)methyl]-2-methoxyethanamine
CID 112610838
2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610885
2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 112610886
2-(2,6-difluorophenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 81270109
N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696997
3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 115955466
ethyl 2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 115955408
3-[[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114492355
N-[[3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 112609648
N-[2-(2,6-difluorophenoxy)ethyl]-2-methoxyethanamine
CID 81269641

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine (CID 115955370) is N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(F)c1OCCS(C)(=O)=O.
What is the InChIKey of N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is ZUGAOCQWCAOTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4S/c1-18-7-6-15-10-11-4-3-5-12(14)13(11)19-8-9-20(2,16)17/h3-5,15H,6-10H2,1-2H3.
What are the key properties of N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 305.37 g/mol, XLogP of 0.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 115955370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).