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

C13H15Br2ClN2O — CID 114025204

IUPAC(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Br)N1CCN(CCBr)CC1
InChIInChI=1S/C13H15Br2ClN2O/c14-3-4-17-5-7-18(8-6-17)13(19)11-2-1-10(16)9-12(11)15/h1-2,9H,3-8H2
InChIKeyDDSATEWTIYDIEJ-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.26
Rot. Bonds3

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

(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone (PubChem CID 114025204) has the molecular formula C13H15Br2ClN2O and a molecular weight of 410.54 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
PubChem CID114025204
Molecular FormulaC13H15Br2ClN2O
Molecular Weight410.54 g/mol
Exact Mass407.92
IUPAC Name(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1Br)N1CCN(CCBr)CC1
InChIInChI=1S/C13H15Br2ClN2O/c14-3-4-17-5-7-18(8-6-17)13(19)11-2-1-10(16)9-12(11)15/h1-2,9H,3-8H2
InChIKeyDDSATEWTIYDIEJ-UHFFFAOYSA-N
XLogP3.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.26
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

2-[4-(2-bromo-4-chlorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 107992491
[4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503094
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
6-azaspiro[2.5]octan-6-yl-(2-bromo-4-chlorophenyl)methanone
CID 167530261
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113221419
(2-bromo-4-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103766520
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
3-azaspiro[5.5]undecan-3-yl-(2-bromo-4-chlorophenyl)methanone
CID 107988255
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503101
[4-(2-bromobenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 55660753

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone (CID 114025204) is (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1Br)N1CCN(CCBr)CC1.
What is the InChIKey of (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone?
The InChIKey is DDSATEWTIYDIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2ClN2O/c14-3-4-17-5-7-18(8-6-17)13(19)11-2-1-10(16)9-12(11)15/h1-2,9H,3-8H2.
What are the key properties of (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone?
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone has a molecular weight of 410.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 114025204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).