1-(3-fluoro-4-methylsulfonylphenyl)ethanamine

C9H12FNO2S — CID 54594954

IUPAC1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
SMILESCC(N)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C9H12FNO2S/c1-6(11)7-3-4-9(8(10)5-7)14(2,12)13/h3-6H,11H2,1-2H3
InChIKeyYJKUDHLKUJJLEE-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.25
Rot. Bonds2

About 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine

1-(3-fluoro-4-methylsulfonylphenyl)ethanamine (PubChem CID 54594954) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
PubChem CID54594954
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
SMILESCC(N)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C9H12FNO2S/c1-6(11)7-3-4-9(8(10)5-7)14(2,12)13/h3-6H,11H2,1-2H3
InChIKeyYJKUDHLKUJJLEE-UHFFFAOYSA-N
XLogP1.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine?
The IUPAC name of 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine (CID 54594954) is 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine is CC(N)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine?
The InChIKey is YJKUDHLKUJJLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-6(11)7-3-4-9(8(10)5-7)14(2,12)13/h3-6H,11H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine?
1-(3-fluoro-4-methylsulfonylphenyl)ethanamine has a molecular weight of 217.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 54594954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).