(4-piperidin-4-ylphenyl) 2,2-dibromoacetate

C13H15Br2NO2 — CID 162509229

IUPAC(4-piperidin-4-ylphenyl) 2,2-dibromoacetate
SMILESO=C(Oc1ccc(C2CCNCC2)cc1)C(Br)Br
InChIInChI=1S/C13H15Br2NO2/c14-12(15)13(17)18-11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-4,10,12,16H,5-8H2
InChIKeyNJMBABOLBZVQTJ-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.17
Rot. Bonds3

About (4-piperidin-4-ylphenyl) 2,2-dibromoacetate

(4-piperidin-4-ylphenyl) 2,2-dibromoacetate (PubChem CID 162509229) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is (4-piperidin-4-ylphenyl) 2,2-dibromoacetate.

Molecular Properties

Compound Name(4-piperidin-4-ylphenyl) 2,2-dibromoacetate
PubChem CID162509229
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Name(4-piperidin-4-ylphenyl) 2,2-dibromoacetate
SMILESO=C(Oc1ccc(C2CCNCC2)cc1)C(Br)Br
InChIInChI=1S/C13H15Br2NO2/c14-12(15)13(17)18-11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-4,10,12,16H,5-8H2
InChIKeyNJMBABOLBZVQTJ-UHFFFAOYSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-piperidin-4-ylbenzamide;hydrochloride
CID 68719929
trimethyl-(4-piperidin-4-ylphenoxy)silane
CID 167737433
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CID 115032196
4-(4-ethoxyphenyl)piperidine
CID 21495191
4-(4-bromophenyl)piperidine;hydrochloride
CID 44630758
ethyl 2-oxo-2-(4-piperidin-4-ylphenyl)acetate
CID 117407560
(4S)-4-(4-methoxyphenyl)azepane
CID 95439149
4-(4-piperidin-4-ylphenoxy)butan-1-ol
CID 143066342
4-(6-propan-2-yloxynaphthalen-2-yl)piperidine
CID 146675177
potassium 4-piperidin-4-ylphenolate
CID 143791971
2-(4-pyrrolidin-3-ylphenoxy)acetic acid
CID 115032579
4-(4-piperidin-4-ylphenyl)aniline
CID 116988069

Frequently Asked Questions

What is the IUPAC name of (4-piperidin-4-ylphenyl) 2,2-dibromoacetate?
The IUPAC name of (4-piperidin-4-ylphenyl) 2,2-dibromoacetate (CID 162509229) is (4-piperidin-4-ylphenyl) 2,2-dibromoacetate.
What is the SMILES notation for (4-piperidin-4-ylphenyl) 2,2-dibromoacetate?
The canonical SMILES for (4-piperidin-4-ylphenyl) 2,2-dibromoacetate is O=C(Oc1ccc(C2CCNCC2)cc1)C(Br)Br.
What is the InChIKey of (4-piperidin-4-ylphenyl) 2,2-dibromoacetate?
The InChIKey is NJMBABOLBZVQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c14-12(15)13(17)18-11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-4,10,12,16H,5-8H2.
What are the key properties of (4-piperidin-4-ylphenyl) 2,2-dibromoacetate?
(4-piperidin-4-ylphenyl) 2,2-dibromoacetate has a molecular weight of 377.08 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperidin-4-ylphenyl) 2,2-dibromoacetate is sourced from PubChem (CID 162509229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).