1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone

C13H16BrNO2 — CID 92858348

IUPAC1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(CC(=O)c2ccc(Br)cc2)CCO1
InChIInChI=1S/C13H16BrNO2/c1-10-8-15(6-7-17-10)9-13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyTXKZAKISGJPBQD-JTQLQIEISA-N
MW298.18 g/mol
LogP2.35
Rot. Bonds3

About 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone

1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone (PubChem CID 92858348) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone
PubChem CID92858348
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(CC(=O)c2ccc(Br)cc2)CCO1
InChIInChI=1S/C13H16BrNO2/c1-10-8-15(6-7-17-10)9-13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyTXKZAKISGJPBQD-JTQLQIEISA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794567
1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 55140173
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690
1-(4-bromophenyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone
CID 63170407
1-(2,5-difluorophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794572
1-(4-bromophenyl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960713
1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62972902
1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 55153158
1-(4-bromophenyl)-3-[2-(4-bromophenyl)morpholin-4-yl]propan-1-one
CID 10766089
2-(2,6-dimethylmorpholin-4-yl)-1-(4-methylphenyl)ethanone
CID 4579108
1-(4-bromophenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43219918

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone (CID 92858348) is 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone is C[C@H]1CN(CC(=O)c2ccc(Br)cc2)CCO1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone?
The InChIKey is TXKZAKISGJPBQD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10-8-15(6-7-17-10)9-13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone?
1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone has a molecular weight of 298.18 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 92858348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).