(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone

C13H15BrCl2N2O — CID 81308220

IUPAC(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCN(CCCl)CC1
InChIInChI=1S/C13H15BrCl2N2O/c14-11-2-1-10(9-12(11)16)13(19)18-7-5-17(4-3-15)6-8-18/h1-2,9H,3-8H2
InChIKeyZILMNBVORLICTD-UHFFFAOYSA-N
MW366.09 g/mol
LogP3.10
Rot. Bonds3

About (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone

(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone (PubChem CID 81308220) has the molecular formula C13H15BrCl2N2O and a molecular weight of 366.09 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
PubChem CID81308220
Molecular FormulaC13H15BrCl2N2O
Molecular Weight366.09 g/mol
Exact Mass363.97
IUPAC Name(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)c(Cl)c1)N1CCN(CCCl)CC1
InChIInChI=1S/C13H15BrCl2N2O/c14-11-2-1-10(9-12(11)16)13(19)18-7-5-17(4-3-15)6-8-18/h1-2,9H,3-8H2
InChIKeyZILMNBVORLICTD-UHFFFAOYSA-N
XLogP3.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.09
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
1-(4-bromo-3-chlorobenzoyl)piperidin-4-one
CID 81295410
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
6-azaspiro[2.5]octan-6-yl-(4-bromo-3-chlorophenyl)methanone
CID 167530662
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
(4-bromo-3-chlorophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646480
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
8-azaspiro[4.5]decan-8-yl-(4-bromo-3-chlorophenyl)methanone
CID 81307681
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
CID 107974803

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone (CID 81308220) is (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone is O=C(c1ccc(Br)c(Cl)c1)N1CCN(CCCl)CC1.
What is the InChIKey of (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The InChIKey is ZILMNBVORLICTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N2O/c14-11-2-1-10(9-12(11)16)13(19)18-7-5-17(4-3-15)6-8-18/h1-2,9H,3-8H2.
What are the key properties of (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone has a molecular weight of 366.09 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 81308220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).