1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one

C19H19BrClNO2 — CID 11246827

IUPAC1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one
SMILESO=C1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H19BrClNO2/c20-16-3-6-19(24-13-14-1-4-17(21)5-2-14)15(11-16)12-22-9-7-18(23)8-10-22/h1-6,11H,7-10,12-13H2
InChIKeyIRHTWLKWBXJAQQ-UHFFFAOYSA-N
MW408.72 g/mol
LogP4.85
Rot. Bonds5

About 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one

1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one (PubChem CID 11246827) has the molecular formula C19H19BrClNO2 and a molecular weight of 408.72 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one
PubChem CID11246827
Molecular FormulaC19H19BrClNO2
Molecular Weight408.72 g/mol
Exact Mass407.03
IUPAC Name1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one
SMILESO=C1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H19BrClNO2/c20-16-3-6-19(24-13-14-1-4-17(21)5-2-14)15(11-16)12-22-9-7-18(23)8-10-22/h1-6,11H,7-10,12-13H2
InChIKeyIRHTWLKWBXJAQQ-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one?
The IUPAC name of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one (CID 11246827) is 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one.
What is the SMILES notation for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one?
The canonical SMILES for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one is O=C1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one?
The InChIKey is IRHTWLKWBXJAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO2/c20-16-3-6-19(24-13-14-1-4-17(21)5-2-14)15(11-16)12-22-9-7-18(23)8-10-22/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one?
1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one has a molecular weight of 408.72 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-one is sourced from PubChem (CID 11246827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).