1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone

C14H17BrClNO — CID 80677921

IUPAC1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCC(CBr)CC1
InChIInChI=1S/C14H17BrClNO/c15-10-11-5-7-17(8-6-11)14(18)9-12-3-1-2-4-13(12)16/h1-4,11H,5-10H2
InChIKeyFYOIWTRPAWKAKZ-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.52
Rot. Bonds3

About 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone

1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 80677921) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
PubChem CID80677921
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCC(CBr)CC1
InChIInChI=1S/C14H17BrClNO/c15-10-11-5-7-17(8-6-11)14(18)9-12-3-1-2-4-13(12)16/h1-4,11H,5-10H2
InChIKeyFYOIWTRPAWKAKZ-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)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

1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989
3-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propanoic acid
CID 62217825
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
CID 80677513
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-2-methylpropanamide
CID 110822854
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]oxyacetic acid
CID 63869215
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80678246
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
2-(2-chlorophenyl)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]ethanone
CID 97014148

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone (CID 80677921) is 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1CCC(CBr)CC1.
What is the InChIKey of 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is FYOIWTRPAWKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c15-10-11-5-7-17(8-6-11)14(18)9-12-3-1-2-4-13(12)16/h1-4,11H,5-10H2.
What are the key properties of 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone?
1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 330.65 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 80677921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).