(4-bromophenyl) 2-piperidin-4-ylacetate

C13H16BrNO2 — CID 117125789

IUPAC(4-bromophenyl) 2-piperidin-4-ylacetate
SMILESO=C(CC1CCNCC1)Oc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c14-11-1-3-12(4-2-11)17-13(16)9-10-5-7-15-8-6-10/h1-4,10,15H,5-9H2
InChIKeyBHWQGZAAWCLYFY-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.74
Rot. Bonds3

About (4-bromophenyl) 2-piperidin-4-ylacetate

(4-bromophenyl) 2-piperidin-4-ylacetate (PubChem CID 117125789) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (4-bromophenyl) 2-piperidin-4-ylacetate.

Molecular Properties

Compound Name(4-bromophenyl) 2-piperidin-4-ylacetate
PubChem CID117125789
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(4-bromophenyl) 2-piperidin-4-ylacetate
SMILESO=C(CC1CCNCC1)Oc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c14-11-1-3-12(4-2-11)17-13(16)9-10-5-7-15-8-6-10/h1-4,10,15H,5-9H2
InChIKeyBHWQGZAAWCLYFY-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 3-piperidin-4-ylpropanoate
CID 117125845
4-[2-(4-bromophenoxy)ethyl]piperidine
CID 56830278
N-[(1R)-1-(4-bromophenyl)ethyl]-2-piperidin-4-ylacetamide
CID 81359105
2-(4-bromophenoxy)-N-piperidin-4-ylacetamide
CID 119386339
pyridin-4-yl 2-cyclohexylacetate
CID 67828041
[4-(4-piperidin-4-ylbutyl)phenyl] propanoate;hydrochloride
CID 174282200
N-(4-bromo-2-methylphenyl)-2-piperidin-4-ylacetamide
CID 54910115
(4-acetamidophenyl) 2-cyclohexylacetate
CID 51152581
N-(2-bromo-5-methylphenyl)-2-piperidin-4-ylacetamide
CID 82757301
N-(4-bromo-2-fluorophenyl)-2-piperidin-4-ylacetamide;hydrochloride
CID 119673443
N-(3-bromo-2-hydroxyphenyl)-2-piperidin-4-ylacetamide
CID 81494966
[4-(piperidin-4-ylmethoxy)phenyl] 2,2-dimethylpropanoate
CID 175326485

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-piperidin-4-ylacetate?
The IUPAC name of (4-bromophenyl) 2-piperidin-4-ylacetate (CID 117125789) is (4-bromophenyl) 2-piperidin-4-ylacetate.
What is the SMILES notation for (4-bromophenyl) 2-piperidin-4-ylacetate?
The canonical SMILES for (4-bromophenyl) 2-piperidin-4-ylacetate is O=C(CC1CCNCC1)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 2-piperidin-4-ylacetate?
The InChIKey is BHWQGZAAWCLYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-1-3-12(4-2-11)17-13(16)9-10-5-7-15-8-6-10/h1-4,10,15H,5-9H2.
What are the key properties of (4-bromophenyl) 2-piperidin-4-ylacetate?
(4-bromophenyl) 2-piperidin-4-ylacetate has a molecular weight of 298.18 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-piperidin-4-ylacetate is sourced from PubChem (CID 117125789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).