(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone

C13H16BrClN2O — CID 63395617

IUPAC(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(CCCl)CC1
InChIInChI=1S/C13H16BrClN2O/c14-12-3-1-11(2-4-12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,5-10H2
InChIKeyGVFWDRSMRRZWBJ-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.45
Rot. Bonds3

About (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone

(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone (PubChem CID 63395617) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
PubChem CID63395617
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(CCCl)CC1
InChIInChI=1S/C13H16BrClN2O/c14-12-3-1-11(2-4-12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,5-10H2
InChIKeyGVFWDRSMRRZWBJ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81308220
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
CID 107974803
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395536
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
(4-bromophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95326223
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481
(4-bromophenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 113074261

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone (CID 63395617) is (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCN(CCCl)CC1.
What is the InChIKey of (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
The InChIKey is GVFWDRSMRRZWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-12-3-1-11(2-4-12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,5-10H2.
What are the key properties of (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone?
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone has a molecular weight of 331.64 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 63395617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).