1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone

C15H19BrClNO2 — CID 80669972

IUPAC1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CCCC(CCBr)C1
InChIInChI=1S/C15H19BrClNO2/c16-7-6-12-3-2-8-18(10-12)15(19)11-20-14-5-1-4-13(17)9-14/h1,4-5,9,12H,2-3,6-8,10-11H2
InChIKeyTTXUFEIDBGMIQX-UHFFFAOYSA-N
MW360.68 g/mol
LogP3.74
Rot. Bonds5

About 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone

1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone (PubChem CID 80669972) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
PubChem CID80669972
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Name1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CCCC(CCBr)C1
InChIInChI=1S/C15H19BrClNO2/c16-7-6-12-3-2-8-18(10-12)15(19)11-20-14-5-1-4-13(17)9-14/h1,4-5,9,12H,2-3,6-8,10-11H2
InChIKeyTTXUFEIDBGMIQX-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371114
2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80678728
1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone
CID 114683193
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
2-(4-chloro-3-methylphenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356775
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 78979812
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 9013099
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
1-[2-(bromomethyl)azepan-1-yl]-2-(3-chlorophenoxy)ethanone
CID 116639330

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone (CID 80669972) is 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The canonical SMILES for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone is O=C(COc1cccc(Cl)c1)N1CCCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The InChIKey is TTXUFEIDBGMIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c16-7-6-12-3-2-8-18(10-12)15(19)11-20-14-5-1-4-13(17)9-14/h1,4-5,9,12H,2-3,6-8,10-11H2.
What are the key properties of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone?
1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone has a molecular weight of 360.68 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone is sourced from PubChem (CID 80669972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).