1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine

C21H23FN2O — CID 91092501

IUPAC1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine
SMILESFc1ccc(C(NOCc2ccccc2)=C2CC3CCN2CC3)cc1
InChIInChI=1S/C21H23FN2O/c22-19-8-6-18(7-9-19)21(20-14-16-10-12-24(20)13-11-16)23-25-15-17-4-2-1-3-5-17/h1-9,16,23H,10-15H2
InChIKeyUDFBFPINGCUICO-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.33
Rot. Bonds5

About 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine

1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine (PubChem CID 91092501) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine
PubChem CID91092501
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine
SMILESFc1ccc(C(NOCc2ccccc2)=C2CC3CCN2CC3)cc1
InChIInChI=1S/C21H23FN2O/c22-19-8-6-18(7-9-19)21(20-14-16-10-12-24(20)13-11-16)23-25-15-17-4-2-1-3-5-17/h1-9,16,23H,10-15H2
InChIKeyUDFBFPINGCUICO-UHFFFAOYSA-N
XLogP4.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine (CID 91092501) is 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine is Fc1ccc(C(NOCc2ccccc2)=C2CC3CCN2CC3)cc1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine?
The InChIKey is UDFBFPINGCUICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c22-19-8-6-18(7-9-19)21(20-14-16-10-12-24(20)13-11-16)23-25-15-17-4-2-1-3-5-17/h1-9,16,23H,10-15H2.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine?
1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine has a molecular weight of 338.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-2-ylidene)-1-(4-fluorophenyl)-N-phenylmethoxymethanamine is sourced from PubChem (CID 91092501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).