2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine

C13H19FN2O — CID 114065996

IUPAC2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESNCCc1c(F)cccc1N1CCCOCC1
InChIInChI=1S/C13H19FN2O/c14-12-3-1-4-13(11(12)5-6-15)16-7-2-9-17-10-8-16/h1,3-4H,2,5-10,15H2
InChIKeyOZZSITZIWFUSHE-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.55
Rot. Bonds3

About 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine

2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine (PubChem CID 114065996) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
PubChem CID114065996
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESNCCc1c(F)cccc1N1CCCOCC1
InChIInChI=1S/C13H19FN2O/c14-12-3-1-4-13(11(12)5-6-15)16-7-2-9-17-10-8-16/h1,3-4H,2,5-10,15H2
InChIKeyOZZSITZIWFUSHE-UHFFFAOYSA-N
XLogP1.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The IUPAC name of 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine (CID 114065996) is 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine is NCCc1c(F)cccc1N1CCCOCC1.
What is the InChIKey of 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The InChIKey is OZZSITZIWFUSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c14-12-3-1-4-13(11(12)5-6-15)16-7-2-9-17-10-8-16/h1,3-4H,2,5-10,15H2.
What are the key properties of 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine?
2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine has a molecular weight of 238.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 114065996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).