1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine

C15H22BrFN2 — CID 107594261

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine
SMILESCCC1CNC(C)(C)CN1c1cc(Br)c(F)cc1C
InChIInChI=1S/C15H22BrFN2/c1-5-11-8-18-15(3,4)9-19(11)14-7-12(16)13(17)6-10(14)2/h6-7,11,18H,5,8-9H2,1-4H3
InChIKeyJETWJUDHIUIRFN-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.86
Rot. Bonds2

About 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine

1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine (PubChem CID 107594261) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine
PubChem CID107594261
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine
SMILESCCC1CNC(C)(C)CN1c1cc(Br)c(F)cc1C
InChIInChI=1S/C15H22BrFN2/c1-5-11-8-18-15(3,4)9-19(11)14-7-12(16)13(17)6-10(14)2/h6-7,11,18H,5,8-9H2,1-4H3
InChIKeyJETWJUDHIUIRFN-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine (CID 107594261) is 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine is CCC1CNC(C)(C)CN1c1cc(Br)c(F)cc1C.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine?
The InChIKey is JETWJUDHIUIRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-5-11-8-18-15(3,4)9-19(11)14-7-12(16)13(17)6-10(14)2/h6-7,11,18H,5,8-9H2,1-4H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine?
1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine has a molecular weight of 329.26 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine is sourced from PubChem (CID 107594261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).