1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine

C14H20FN3 — CID 79968785

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
SMILESNC(Cc1ccc(F)cc1)C1CN2CCN1CC2
InChIInChI=1S/C14H20FN3/c15-12-3-1-11(2-4-12)9-13(16)14-10-17-5-7-18(14)8-6-17/h1-4,13-14H,5-10,16H2
InChIKeyFXONSCGTSQSSIK-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.70
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine (PubChem CID 79968785) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
PubChem CID79968785
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
SMILESNC(Cc1ccc(F)cc1)C1CN2CCN1CC2
InChIInChI=1S/C14H20FN3/c15-12-3-1-11(2-4-12)9-13(16)14-10-17-5-7-18(14)8-6-17/h1-4,13-14H,5-10,16H2
InChIKeyFXONSCGTSQSSIK-UHFFFAOYSA-N
XLogP0.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethyl]hydrazine
CID 105249872
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine
CID 79974405
2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79970087
(1R)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)propan-1-amine
CID 104932147
2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
CID 79968652
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine
CID 79969201
2-(1-cyclopentylpyrazol-3-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79960425
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,4-difluorophenyl)ethanol
CID 79968890
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)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 79974431
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine
CID 107513646

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine (CID 79968785) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine is NC(Cc1ccc(F)cc1)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine?
The InChIKey is FXONSCGTSQSSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c15-12-3-1-11(2-4-12)9-13(16)14-10-17-5-7-18(14)8-6-17/h1-4,13-14H,5-10,16H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine has a molecular weight of 249.33 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 79968785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).