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

C13H16BrClN2O — CID 80661118

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(CCBr)CC1
InChIInChI=1S/C13H16BrClN2O/c14-4-5-16-6-8-17(9-7-16)13(18)11-2-1-3-12(15)10-11/h1-3,10H,4-9H2
InChIKeyOCCLDPQDUCBGQR-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.49
Rot. Bonds3

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

[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 80661118) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID80661118
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(CCBr)CC1
InChIInChI=1S/C13H16BrClN2O/c14-4-5-16-6-8-17(9-7-16)13(18)11-2-1-3-12(15)10-11/h1-3,10H,4-9H2
InChIKeyOCCLDPQDUCBGQR-UHFFFAOYSA-N
XLogP2.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.49
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-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81324659
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
3-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 56807735
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 134120763
(3-chlorophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 52907382
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204
N-[4-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]ethyl]phenyl]acetamide
CID 110359222
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone (CID 80661118) is [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is OCCLDPQDUCBGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-4-5-16-6-8-17(9-7-16)13(18)11-2-1-3-12(15)10-11/h1-3,10H,4-9H2.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 331.64 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 80661118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).