2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone

C15H20BrNO3 — CID 63365992

IUPAC2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
SMILESC[C@@H](O)c1cc(Br)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C15H20BrNO3/c1-11(18)13-9-12(16)5-6-14(13)20-10-15(19)17-7-3-2-4-8-17/h5-6,9,11,18H,2-4,7-8,10H2,1H3/t11-/m1/s1
InChIKeyQPSFNZHJRJHKNQ-LLVKDONJSA-N
MW342.23 g/mol
LogP2.89
Rot. Bonds4

About 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone

2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 63365992) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID63365992
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
SMILESC[C@@H](O)c1cc(Br)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C15H20BrNO3/c1-11(18)13-9-12(16)5-6-14(13)20-10-15(19)17-7-3-2-4-8-17/h5-6,9,11,18H,2-4,7-8,10H2,1H3/t11-/m1/s1
InChIKeyQPSFNZHJRJHKNQ-LLVKDONJSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 78932602
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone
CID 63364408
1-(azepan-1-yl)-2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]ethanone
CID 78933520
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 115402269
2-[2-[(1S)-1-hydroxyethyl]-5-methoxyphenoxy]-1-piperidin-1-ylethanone
CID 82002837
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone (CID 63365992) is 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone is C[C@@H](O)c1cc(Br)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is QPSFNZHJRJHKNQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11(18)13-9-12(16)5-6-14(13)20-10-15(19)17-7-3-2-4-8-17/h5-6,9,11,18H,2-4,7-8,10H2,1H3/t11-/m1/s1.
What are the key properties of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone?
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 342.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 63365992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).