N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine

C13H20FNO4S — CID 107696997

IUPACN-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C13H20FNO4S/c1-18-6-5-15-10-11-9-12(14)3-4-13(11)19-7-8-20(2,16)17/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyILZLCIYOIPMJKD-UHFFFAOYSA-N
MW305.37 g/mol
LogP0.99
Rot. Bonds9

About N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107696997) has the molecular formula C13H20FNO4S and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID107696997
Molecular FormulaC13H20FNO4S
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC NameN-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(F)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C13H20FNO4S/c1-18-6-5-15-10-11-9-12(14)3-4-13(11)19-7-8-20(2,16)17/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyILZLCIYOIPMJKD-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-[(5-fluoro-2-heptoxyphenyl)methyl]-2-methoxyethanamine
CID 107696956
5-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]pentan-1-ol
CID 107696990
N-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696982
4-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 107696907
N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107696827
N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
CID 107696885
N-[[5-fluoro-2-(2-methoxypropoxy)phenyl]methyl]-2-methoxyethanamine
CID 107697107
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107697135
N-[[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107697144
N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115955370
3-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 107697006
N-[[5-fluoro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696919

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine (CID 107696997) is N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(F)ccc1OCCS(C)(=O)=O.
What is the InChIKey of N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is ILZLCIYOIPMJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4S/c1-18-6-5-15-10-11-9-12(14)3-4-13(11)19-7-8-20(2,16)17/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[5-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-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107696997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).