1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine

C15H16FNO3S — CID 43807090

IUPAC1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine
SMILESCC(N)c1cc(F)ccc1Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H16FNO3S/c1-10(17)14-8-11(16)6-7-15(14)20-12-4-3-5-13(9-12)21(2,18)19/h3-10H,17H2,1-2H3
InChIKeyIEVSOOLQJBJQBD-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.04
Rot. Bonds4

About 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine

1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine (PubChem CID 43807090) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine
PubChem CID43807090
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine
SMILESCC(N)c1cc(F)ccc1Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H16FNO3S/c1-10(17)14-8-11(16)6-7-15(14)20-12-4-3-5-13(9-12)21(2,18)19/h3-10H,17H2,1-2H3
InChIKeyIEVSOOLQJBJQBD-UHFFFAOYSA-N
XLogP3.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine?
The IUPAC name of 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine (CID 43807090) is 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine is CC(N)c1cc(F)ccc1Oc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine?
The InChIKey is IEVSOOLQJBJQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-10(17)14-8-11(16)6-7-15(14)20-12-4-3-5-13(9-12)21(2,18)19/h3-10H,17H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine?
1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine has a molecular weight of 309.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine is sourced from PubChem (CID 43807090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).