(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone

C13H16BrClN2O — CID 113248341

IUPAC(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(Cl)ccc2Br)CCN1
InChIInChI=1S/C13H16BrClN2O/c1-13(2)8-17(6-5-16-13)12(18)10-7-9(15)3-4-11(10)14/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyIJIBJOYTFFWIHU-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.93
Rot. Bonds1

About (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone

(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone (PubChem CID 113248341) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
PubChem CID113248341
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2cc(Cl)ccc2Br)CCN1
InChIInChI=1S/C13H16BrClN2O/c1-13(2)8-17(6-5-16-13)12(18)10-7-9(15)3-4-11(10)14/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyIJIBJOYTFFWIHU-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone (CID 113248341) is (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone is CC1(C)CN(C(=O)c2cc(Cl)ccc2Br)CCN1.
What is the InChIKey of (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is IJIBJOYTFFWIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-13(2)8-17(6-5-16-13)12(18)10-7-9(15)3-4-11(10)14/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 331.64 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 113248341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).