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

C13H19FN2O — CID 62974495

IUPAC1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESCC(N)c1c(F)cccc1N1CCCOCC1
InChIInChI=1S/C13H19FN2O/c1-10(15)13-11(14)4-2-5-12(13)16-6-3-8-17-9-7-16/h2,4-5,10H,3,6-9,15H2,1H3
InChIKeyYPGKEFFDFXIKEB-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.07
Rot. Bonds2

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

1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine (PubChem CID 62974495) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
PubChem CID62974495
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESCC(N)c1c(F)cccc1N1CCCOCC1
InChIInChI=1S/C13H19FN2O/c1-10(15)13-11(14)4-2-5-12(13)16-6-3-8-17-9-7-16/h2,4-5,10H,3,6-9,15H2,1H3
InChIKeyYPGKEFFDFXIKEB-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanamine
CID 78935058
(1R)-1-[2-(3-azaspiro[5.5]undecan-3-yl)-6-fluorophenyl]ethanamine
CID 63368928
1-[2-fluoro-6-(2-methylmorpholin-4-yl)phenyl]ethanamine
CID 43188755
(1S)-1-[2-(4,4-diethylpiperidin-1-yl)-6-fluorophenyl]ethanamine
CID 78936860
1-[2-(4-tert-butylpiperazin-1-yl)-6-fluorophenyl]ethanamine
CID 61432786
(1S)-1-(2-methoxy-6-morpholin-4-ylphenyl)ethanamine
CID 113388930
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-fluorophenyl]ethanamine
CID 43581575
(1S)-1-[2-(3,3-dimethylmorpholin-4-yl)-6-fluorophenyl]ethanamine
CID 55191185
(1S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-fluorophenyl]ethanamine
CID 63369049
2-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 114065996
(1R)-1-[2-(azocan-1-yl)-6-fluorophenyl]ethanol
CID 55183727
(1S)-1-[2-(azocan-1-yl)-6-fluorophenyl]ethanol
CID 78939415

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The IUPAC name of 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine (CID 62974495) is 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine is CC(N)c1c(F)cccc1N1CCCOCC1.
What is the InChIKey of 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The InChIKey is YPGKEFFDFXIKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-10(15)13-11(14)4-2-5-12(13)16-6-3-8-17-9-7-16/h2,4-5,10H,3,6-9,15H2,1H3.
What are the key properties of 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine?
1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine has a molecular weight of 238.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(1,4-oxazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 62974495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).