2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

C15H18BrFN2O2 — CID 119637827

IUPAC2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18BrFN2O2/c16-10-1-4-14(13(17)7-10)21-9-15(20)19-6-5-11-2-3-12(8-19)18-11/h1,4,7,11-12,18H,2-3,5-6,8-9H2
InChIKeyGTXIPMXPXAHZDE-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.32
Rot. Bonds3

About 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone

2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (PubChem CID 119637827) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
PubChem CID119637827
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H18BrFN2O2/c16-10-1-4-14(13(17)7-10)21-9-15(20)19-6-5-11-2-3-12(8-19)18-11/h1,4,7,11-12,18H,2-3,5-6,8-9H2
InChIKeyGTXIPMXPXAHZDE-UHFFFAOYSA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone with MolForge

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
CID 112733560
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124592217
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119634986
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-ethylphenoxy)ethanone;hydrochloride
CID 119635472
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-N-phenylpiperidine-4-carboxamide
CID 25477037
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119636094
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-fluorophenoxy)acetamide;hydrochloride
CID 119457993

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone (CID 119637827) is 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is O=C(COc1ccc(Br)cc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
The InChIKey is GTXIPMXPXAHZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c16-10-1-4-14(13(17)7-10)21-9-15(20)19-6-5-11-2-3-12(8-19)18-11/h1,4,7,11-12,18H,2-3,5-6,8-9H2.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone?
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone has a molecular weight of 357.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone is sourced from PubChem (CID 119637827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).