2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C15H20FNO3 — CID 116636221

IUPAC2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(COc1ccccc1F)N1CCCCCC1CO
InChIInChI=1S/C15H20FNO3/c16-13-7-3-4-8-14(13)20-11-15(19)17-9-5-1-2-6-12(17)10-18/h3-4,7-8,12,18H,1-2,5-6,9-11H2
InChIKeyPGTORWWDPPPTSX-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.97
Rot. Bonds4

About 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116636221) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116636221
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(COc1ccccc1F)N1CCCCCC1CO
InChIInChI=1S/C15H20FNO3/c16-13-7-3-4-8-14(13)20-11-15(19)17-9-5-1-2-6-12(17)10-18/h3-4,7-8,12,18H,1-2,5-6,9-11H2
InChIKeyPGTORWWDPPPTSX-UHFFFAOYSA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 119468063
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
(2R)-1-[2-(2-fluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 79034586
2-(2-fluorophenoxy)-1-[3-(2-methylpiperidine-1-carbonyl)azetidin-1-yl]ethanone
CID 90512384
2-[2-(aminomethyl)phenoxy]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211770
2-[2-(aminomethyl)phenoxy]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107211766
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 119436216
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119467095
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116636221) is 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is O=C(COc1ccccc1F)N1CCCCCC1CO.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is PGTORWWDPPPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-13-7-3-4-8-14(13)20-11-15(19)17-9-5-1-2-6-12(17)10-18/h3-4,7-8,12,18H,1-2,5-6,9-11H2.
What are the key properties of 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 281.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116636221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).