[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone

C12H15BrClNO2 — CID 106689928

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
SMILESO=C(c1ccoc1Cl)N1CCCCC1CCBr
InChIInChI=1S/C12H15BrClNO2/c13-6-4-9-3-1-2-7-15(9)12(16)10-5-8-17-11(10)14/h5,8-9H,1-4,6-7H2
InChIKeyGFPXXPFZAKVVOO-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.71
Rot. Bonds3

About [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone

[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone (PubChem CID 106689928) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
PubChem CID106689928
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
SMILESO=C(c1ccoc1Cl)N1CCCCC1CCBr
InChIInChI=1S/C12H15BrClNO2/c13-6-4-9-3-1-2-7-15(9)12(16)10-5-8-17-11(10)14/h5,8-9H,1-4,6-7H2
InChIKeyGFPXXPFZAKVVOO-UHFFFAOYSA-N
XLogP3.71
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.71
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-chlorofuran-3-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 106685775
(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 112748131
(2-chlorofuran-3-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 106686764
[2-(2-bromoethyl)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 80666279
[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80665142
(2R)-1-(2-chlorofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 106683530
[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 80666287
[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80666598
[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148
1-(2-chlorofuran-3-carbonyl)pyrrolidine-2-carboxamide
CID 106685344
[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922727
1-(2-chlorofuran-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 106686290

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone (CID 106689928) is [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone is O=C(c1ccoc1Cl)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone?
The InChIKey is GFPXXPFZAKVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c13-6-4-9-3-1-2-7-15(9)12(16)10-5-8-17-11(10)14/h5,8-9H,1-4,6-7H2.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone?
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone has a molecular weight of 320.61 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone is sourced from PubChem (CID 106689928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).