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

C21H21F2NO2 — CID 70925896

IUPACbis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(OC(c1cccc(F)c1)c1cccc(F)c1)C1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO2/c22-17-5-1-3-15(11-17)20(16-4-2-6-18(23)12-16)26-21(25)19-13-24-9-7-14(19)8-10-24/h1-6,11-12,14,19-20H,7-10,13H2
InChIKeyDTBPGEJFJBXZHE-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.94
Rot. Bonds4

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

bis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 70925896) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID70925896
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Namebis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(OC(c1cccc(F)c1)c1cccc(F)c1)C1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO2/c22-17-5-1-3-15(11-17)20(16-4-2-6-18(23)12-16)26-21(25)19-13-24-9-7-14(19)8-10-24/h1-6,11-12,14,19-20H,7-10,13H2
InChIKeyDTBPGEJFJBXZHE-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(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of bis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate (CID 70925896) is bis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate is O=C(OC(c1cccc(F)c1)c1cccc(F)c1)C1CN2CCC1CC2.
What is the InChIKey of bis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is DTBPGEJFJBXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c22-17-5-1-3-15(11-17)20(16-4-2-6-18(23)12-16)26-21(25)19-13-24-9-7-14(19)8-10-24/h1-6,11-12,14,19-20H,7-10,13H2.
What are the key properties of bis(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate?
bis(3-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(3-fluorophenyl)methyl 1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 70925896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).