(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone

C13H16BrClN2O — CID 113221419

IUPAC(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(Cl)ccc2Br)CC1
InChIInChI=1S/C13H16BrClN2O/c1-2-16-5-7-17(8-6-16)13(18)11-9-10(15)3-4-12(11)14/h3-4,9H,2,5-8H2,1H3
InChIKeyFMEHAFQOKGDEFP-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.88
Rot. Bonds2

About (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone

(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 113221419) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID113221419
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(Cl)ccc2Br)CC1
InChIInChI=1S/C13H16BrClN2O/c1-2-16-5-7-17(8-6-16)13(18)11-9-10(15)3-4-12(11)14/h3-4,9H,2,5-8H2,1H3
InChIKeyFMEHAFQOKGDEFP-UHFFFAOYSA-N
XLogP2.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
1-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 78891868
(2-bromo-5-chlorophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 78849723
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
(2-bromo-5-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546124
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204
(5-amino-2-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 16783879
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
(6-chloro-2-methyl-1H-indol-3-yl)-(4-ethylpiperazin-1-yl)methanone
CID 110849920
(2,5-dibromophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114371674

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone (CID 113221419) is (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(Cl)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is FMEHAFQOKGDEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-2-16-5-7-17(8-6-16)13(18)11-9-10(15)3-4-12(11)14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone?
(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 331.64 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 113221419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).