N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C21H25FN2 — CID 19811718

IUPACN-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccccc1CC1C(NCc2ccccc2)C2CCN1CC2
InChIInChI=1S/C21H25FN2/c22-19-9-5-4-8-18(19)14-20-21(17-10-12-24(20)13-11-17)23-15-16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2
InChIKeyHWJPOJSKVKQEPY-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.62
Rot. Bonds5

About N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 19811718) has the molecular formula C21H25FN2 and a molecular weight of 324.44 g/mol. Its IUPAC name is N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID19811718
Molecular FormulaC21H25FN2
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC NameN-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccccc1CC1C(NCc2ccccc2)C2CCN1CC2
InChIInChI=1S/C21H25FN2/c22-19-9-5-4-8-18(19)14-20-21(17-10-12-24(20)13-11-17)23-15-16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2
InChIKeyHWJPOJSKVKQEPY-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 19811718) is N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is Fc1ccccc1CC1C(NCc2ccccc2)C2CCN1CC2.
What is the InChIKey of N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HWJPOJSKVKQEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2/c22-19-9-5-4-8-18(19)14-20-21(17-10-12-24(20)13-11-17)23-15-16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2.
What are the key properties of N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 324.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 19811718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).