1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone

C14H17Cl2NO — CID 4251733

IUPAC1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone
SMILESO=C(C(Cl)Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C14H17Cl2NO/c15-13(16)14(18)17-8-6-12(7-9-17)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyKLPIBTKZNMKQHO-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.27
Rot. Bonds3

About 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone

1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone (PubChem CID 4251733) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone
PubChem CID4251733
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone
SMILESO=C(C(Cl)Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C14H17Cl2NO/c15-13(16)14(18)17-8-6-12(7-9-17)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyKLPIBTKZNMKQHO-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone (CID 4251733) is 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone is O=C(C(Cl)Cl)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone?
The InChIKey is KLPIBTKZNMKQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-13(16)14(18)17-8-6-12(7-9-17)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone?
1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone has a molecular weight of 286.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2,2-dichloroethanone is sourced from PubChem (CID 4251733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).