3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride

C12H14BrCl2NO — CID 45260352

IUPAC3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride
SMILESCl.O=C1CCNCC1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C12H13BrClNO.ClH/c13-10-1-2-11(14)8(6-10)5-9-7-15-4-3-12(9)16;/h1-2,6,9,15H,3-5,7H2;1H
InChIKeyJCMQSGJEDOBWNP-UHFFFAOYSA-N
MW339.06 g/mol
LogP3.25
Rot. Bonds2

About 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride

3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride (PubChem CID 45260352) has the molecular formula C12H14BrCl2NO and a molecular weight of 339.06 g/mol. Its IUPAC name is 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride
PubChem CID45260352
Molecular FormulaC12H14BrCl2NO
Molecular Weight339.06 g/mol
Exact Mass336.96
IUPAC Name3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride
SMILESCl.O=C1CCNCC1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C12H13BrClNO.ClH/c13-10-1-2-11(14)8(6-10)5-9-7-15-4-3-12(9)16;/h1-2,6,9,15H,3-5,7H2;1H
InChIKeyJCMQSGJEDOBWNP-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.06
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(E)-2-(5-bromo-2-chlorophenyl)ethenyl]piperidine
CID 44447600
(3R,4R)-3-[2-(5-bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine;hydrochloride
CID 9950618
(3S,4S)-3-[3-(5-bromo-2-chlorophenyl)propyl]-4-fluoropiperidine;hydrochloride
CID 45260339
(3S,4S)-3-[(5-bromo-2-chlorophenyl)methyl]-4-fluoropiperidine;hydrochloride
CID 45260390
3-[(E)-2-(5-bromo-2-chlorophenyl)ethenyl]piperidine;hydrochloride
CID 45260392
3-[2-(5-Bromo-2-chlorophenyl)ethyl]piperidine;hydrochloride
CID 45264334
3-[2-(5-Bromo-2-chlorophenyl)ethyl]-4-fluoropiperidine
CID 69592736
(3R,4R)-3-[2-(5-Bromo-2-chloro-phenyl)-ethyl]-4-fluoro-piperidine; hydrochloride
CID 9950619
3-[2-(5-Bromo-2-chloro-phenyl)-ethyl]-piperidine; hydrochloride
CID 10040630
3-[2-(5-Bromo-2-chloro-phenyl)-vinyl]-piperidine; hydrochloride
CID 11722365
3-(5-Bromo-2-chloro-benzyl)-piperidin-4-one; hydrochloride
CID 44299515
(3S,4S)-3-(5-Bromo-2-chloro-benzyl)-4-fluoro-piperidine; hydrochloride
CID 44299667

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride (CID 45260352) is 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride is Cl.O=C1CCNCC1Cc1cc(Br)ccc1Cl.
What is the InChIKey of 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride?
The InChIKey is JCMQSGJEDOBWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO.ClH/c13-10-1-2-11(14)8(6-10)5-9-7-15-4-3-12(9)16;/h1-2,6,9,15H,3-5,7H2;1H.
What are the key properties of 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride?
3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride has a molecular weight of 339.06 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 45260352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).