1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine

C13H18FNOS — CID 62996268

IUPAC1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C13H18FNOS/c1-9(15)12-8-10(14)2-3-13(12)17-11-4-6-16-7-5-11/h2-3,8-9,11H,4-7,15H2,1H3
InChIKeyOXLSHQLALHKKNR-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.12
Rot. Bonds3

About 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine

1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine (PubChem CID 62996268) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
PubChem CID62996268
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C13H18FNOS/c1-9(15)12-8-10(14)2-3-13(12)17-11-4-6-16-7-5-11/h2-3,8-9,11H,4-7,15H2,1H3
InChIKeyOXLSHQLALHKKNR-UHFFFAOYSA-N
XLogP3.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine (CID 62996268) is 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine is CC(N)c1cc(F)ccc1SC1CCOCC1.
What is the InChIKey of 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The InChIKey is OXLSHQLALHKKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(15)12-8-10(14)2-3-13(12)17-11-4-6-16-7-5-11/h2-3,8-9,11H,4-7,15H2,1H3.
What are the key properties of 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine has a molecular weight of 255.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 62996268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).