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

C14H16Cl3NO — CID 5213509

IUPAC1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone
SMILESO=C(N1CCC(Cc2ccccc2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3NO/c15-14(16,17)13(19)18-8-6-12(7-9-18)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyZCUQDQLAEJNCKU-UHFFFAOYSA-N
MW320.65 g/mol
LogP3.84
Rot. Bonds2

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

1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone (PubChem CID 5213509) has the molecular formula C14H16Cl3NO and a molecular weight of 320.65 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone
PubChem CID5213509
Molecular FormulaC14H16Cl3NO
Molecular Weight320.65 g/mol
Exact Mass319.03
IUPAC Name1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone
SMILESO=C(N1CCC(Cc2ccccc2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3NO/c15-14(16,17)13(19)18-8-6-12(7-9-18)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyZCUQDQLAEJNCKU-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone (CID 5213509) is 1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone is O=C(N1CCC(Cc2ccccc2)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone?
The InChIKey is ZCUQDQLAEJNCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO/c15-14(16,17)13(19)18-8-6-12(7-9-18)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone?
1-(4-benzylpiperidin-1-yl)-2,2,2-trichloroethanone has a molecular weight of 320.65 g/mol, XLogP of 3.84, 2 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)-2,2,2-trichloroethanone is sourced from PubChem (CID 5213509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).