1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine

C13H17BrF2N2 — CID 102855209

IUPAC1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine
SMILESCCC1CNC(C)CN1c1cc(Br)c(F)cc1F
InChIInChI=1S/C13H17BrF2N2/c1-3-9-6-17-8(2)7-18(9)13-4-10(14)11(15)5-12(13)16/h4-5,8-9,17H,3,6-7H2,1-2H3
InChIKeyKECYUPCTUYSMDW-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.30
Rot. Bonds2

About 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine

1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine (PubChem CID 102855209) has the molecular formula C13H17BrF2N2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine
PubChem CID102855209
Molecular FormulaC13H17BrF2N2
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine
SMILESCCC1CNC(C)CN1c1cc(Br)c(F)cc1F
InChIInChI=1S/C13H17BrF2N2/c1-3-9-6-17-8(2)7-18(9)13-4-10(14)11(15)5-12(13)16/h4-5,8-9,17H,3,6-7H2,1-2H3
InChIKeyKECYUPCTUYSMDW-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-methyl-1-(3,4,5-trifluorophenyl)piperazine
CID 64938560
1-(4-bromo-2,3-dichlorophenyl)-2-ethyl-5-methylpiperazine
CID 114002209
2-ethyl-1-(5-fluoro-2-methylphenyl)-5-methylpiperazine
CID 64954694
5-cyclopropyl-2-ethyl-1-(2,4,5-trifluorophenyl)piperazine
CID 64940762
2-ethyl-1-(4-fluoro-3-methylphenyl)-5-methylpiperazine
CID 64939128
2-ethyl-1-(3-fluoro-5-methoxyphenyl)-5-methylpiperazine
CID 114263238
2-ethyl-1-(3-methoxyphenyl)-5-methylpiperazine
CID 64954877
3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline
CID 116785676
2-ethyl-1-[2-(methoxymethyl)phenyl]-5-methylpiperazine
CID 64936592
1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine
CID 107594261
2-ethyl-1-(2-fluoro-5-methylphenyl)-5-propan-2-ylpiperazine
CID 64952890
5-tert-butyl-2-ethyl-1-(2,3,5-trifluorophenyl)piperazine
CID 64941928

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine (CID 102855209) is 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine is CCC1CNC(C)CN1c1cc(Br)c(F)cc1F.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine?
The InChIKey is KECYUPCTUYSMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2/c1-3-9-6-17-8(2)7-18(9)13-4-10(14)11(15)5-12(13)16/h4-5,8-9,17H,3,6-7H2,1-2H3.
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine?
1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine has a molecular weight of 319.19 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-2-ethyl-5-methylpiperazine is sourced from PubChem (CID 102855209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).