1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone

C14H15Cl3N2O3 — CID 2905103

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone
SMILESO=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl3N2O3/c15-14(16,17)13(20)19-5-3-18(4-6-19)8-10-1-2-11-12(7-10)22-9-21-11/h1-2,7H,3-6,8-9H2
InChIKeyCOLLHSCUIVBKPJ-UHFFFAOYSA-N
MW365.64 g/mol
LogP2.43
Rot. Bonds2

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone (PubChem CID 2905103) has the molecular formula C14H15Cl3N2O3 and a molecular weight of 365.64 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone
PubChem CID2905103
Molecular FormulaC14H15Cl3N2O3
Molecular Weight365.64 g/mol
Exact Mass364.01
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone
SMILESO=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl3N2O3/c15-14(16,17)13(20)19-5-3-18(4-6-19)8-10-1-2-11-12(7-10)22-9-21-11/h1-2,7H,3-6,8-9H2
InChIKeyCOLLHSCUIVBKPJ-UHFFFAOYSA-N
XLogP2.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.64
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone (CID 2905103) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone is O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone?
The InChIKey is COLLHSCUIVBKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2O3/c15-14(16,17)13(20)19-5-3-18(4-6-19)8-10-1-2-11-12(7-10)22-9-21-11/h1-2,7H,3-6,8-9H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone has a molecular weight of 365.64 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone is sourced from PubChem (CID 2905103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).