1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine

C12H18FNO2S — CID 115879329

IUPAC1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine
SMILESCOc1cc(C(C)NCCS(C)=O)ccc1F
InChIInChI=1S/C12H18FNO2S/c1-9(14-6-7-17(3)15)10-4-5-11(13)12(8-10)16-2/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyNWSMTJMSVZIAKR-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.86
Rot. Bonds6

About 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine

1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine (PubChem CID 115879329) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine
PubChem CID115879329
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine
SMILESCOc1cc(C(C)NCCS(C)=O)ccc1F
InChIInChI=1S/C12H18FNO2S/c1-9(14-6-7-17(3)15)10-4-5-11(13)12(8-10)16-2/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyNWSMTJMSVZIAKR-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
CID 115894721
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
N-(2-ethoxyethyl)-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82994797
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
CID 82994195
3-[2-[1-(4-fluoro-3-methoxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116462
methyl 2-[1-(4-fluoro-3-methoxyphenyl)ethylamino]acetate
CID 83069869
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103881310
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2,2-dimethoxyethanamine
CID 83075210
2,2-diethoxy-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]ethanamine
CID 83075998
1-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 82994461

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine (CID 115879329) is 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine is COc1cc(C(C)NCCS(C)=O)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine?
The InChIKey is NWSMTJMSVZIAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9(14-6-7-17(3)15)10-4-5-11(13)12(8-10)16-2/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine?
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine has a molecular weight of 259.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine is sourced from PubChem (CID 115879329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).