1-[4-(1-bromoethyl)piperidin-1-yl]ethanone

C9H16BrNO — CID 106839275

IUPAC1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)Br)CC1
InChIInChI=1S/C9H16BrNO/c1-7(10)9-3-5-11(6-4-9)8(2)12/h7,9H,3-6H2,1-2H3
InChIKeyCATCTUHSFIQYGY-UHFFFAOYSA-N
MW234.14 g/mol
LogP2.03
Rot. Bonds1

About 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone

1-[4-(1-bromoethyl)piperidin-1-yl]ethanone (PubChem CID 106839275) has the molecular formula C9H16BrNO and a molecular weight of 234.14 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
PubChem CID106839275
Molecular FormulaC9H16BrNO
Molecular Weight234.14 g/mol
Exact Mass233.04
IUPAC Name1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(C)Br)CC1
InChIInChI=1S/C9H16BrNO/c1-7(10)9-3-5-11(6-4-9)8(2)12/h7,9H,3-6H2,1-2H3
InChIKeyCATCTUHSFIQYGY-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-bromoethyl)piperidine-1-carboxylic acid
CID 22936412
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one
CID 106839427
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 106839353
1-[(3R)-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 90251705
1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 106839235
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
CID 106839467
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691311
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 106839160
[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 106839277
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 106839488

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone (CID 106839275) is 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone is CC(=O)N1CCC(C(C)Br)CC1.
What is the InChIKey of 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone?
The InChIKey is CATCTUHSFIQYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO/c1-7(10)9-3-5-11(6-4-9)8(2)12/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone?
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone has a molecular weight of 234.14 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromoethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 106839275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).