1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone

C14H17BrFNO2 — CID 115918563

IUPAC1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
SMILESO=C(COc1cc(Br)ccc1F)N1CCCCCC1
InChIInChI=1S/C14H17BrFNO2/c15-11-5-6-12(16)13(9-11)19-10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyIPAZNLSGZURLAF-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.37
Rot. Bonds3

About 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone

1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone (PubChem CID 115918563) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
PubChem CID115918563
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
SMILESO=C(COc1cc(Br)ccc1F)N1CCCCCC1
InChIInChI=1S/C14H17BrFNO2/c15-11-5-6-12(16)13(9-11)19-10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyIPAZNLSGZURLAF-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992
2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone
CID 83235326
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
2-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
CID 3330511
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 78932602
3-fluoro-4-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 103850091
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone (CID 115918563) is 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone is O=C(COc1cc(Br)ccc1F)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone?
The InChIKey is IPAZNLSGZURLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-11-5-6-12(16)13(9-11)19-10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone?
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone has a molecular weight of 330.20 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone is sourced from PubChem (CID 115918563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).