2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine

C15H21BrFN3 — CID 79974245

IUPAC2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
SMILESCNC(Cc1cc(F)ccc1Br)C1CN2CCN1CC2
InChIInChI=1S/C15H21BrFN3/c1-18-14(9-11-8-12(17)2-3-13(11)16)15-10-19-4-6-20(15)7-5-19/h2-3,8,14-15,18H,4-7,9-10H2,1H3
InChIKeyGSMFPTWLYMRJCE-UHFFFAOYSA-N
MW342.26 g/mol
LogP1.72
Rot. Bonds4

About 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine

2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine (PubChem CID 79974245) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
PubChem CID79974245
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
SMILESCNC(Cc1cc(F)ccc1Br)C1CN2CCN1CC2
InChIInChI=1S/C15H21BrFN3/c1-18-14(9-11-8-12(17)2-3-13(11)16)15-10-19-4-6-20(15)7-5-19/h2-3,8,14-15,18H,4-7,9-10H2,1H3
InChIKeyGSMFPTWLYMRJCE-UHFFFAOYSA-N
XLogP1.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine with MolForge

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Related Compounds

2-(2-bromo-5-fluorophenyl)-1-cycloheptyl-N-methylethanamine
CID 65398871
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 79974507
2-(2-bromo-5-fluorophenyl)-1-(2,2-dimethylcyclopropyl)-N-methylethanamine
CID 107004316
2-(2-bromo-5-fluorophenyl)-N-methyl-1-(3-methylcyclohexyl)ethanamine
CID 63415205
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373530
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 79973661
2-(2-bromo-5-fluorophenyl)-N-methyl-1-(3-methyloxolan-2-yl)ethanamine
CID 115843648
1-(7-bicyclo[4.1.0]heptanyl)-2-(2-bromo-5-fluorophenyl)-N-ethylethanamine
CID 115843516
1-(2-bromo-5-fluorophenyl)-N,5-dimethylhexan-2-amine
CID 62603162
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,4-difluorophenyl)ethanol
CID 79968890
1-(2-bromo-5-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62599843
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine
CID 79974764

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine (CID 79974245) is 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine is CNC(Cc1cc(F)ccc1Br)C1CN2CCN1CC2.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine?
The InChIKey is GSMFPTWLYMRJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c1-18-14(9-11-8-12(17)2-3-13(11)16)15-10-19-4-6-20(15)7-5-19/h2-3,8,14-15,18H,4-7,9-10H2,1H3.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine?
2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine has a molecular weight of 342.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine is sourced from PubChem (CID 79974245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).