bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate

C21H21F2NO2 — CID 70925939

IUPACbis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO2/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)26-21(25)19-13-24-11-9-14(19)10-12-24/h1-8,14,19-20H,9-13H2
InChIKeyMFKORORFCPZDRO-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.94
Rot. Bonds4

About bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate

bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 70925939) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID70925939
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Namebis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO2/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)26-21(25)19-13-24-11-9-14(19)10-12-24/h1-8,14,19-20H,9-13H2
InChIKeyMFKORORFCPZDRO-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate (CID 70925939) is bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate is O=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C1CN2CCC1CC2.
What is the InChIKey of bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is MFKORORFCPZDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)26-21(25)19-13-24-11-9-14(19)10-12-24/h1-8,14,19-20H,9-13H2.
What are the key properties of bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate?
bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 70925939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).