[(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate

C21H21F2NO2 — CID 70925855

IUPAC[(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccc(F)c(F)c1)C1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO2/c22-18-7-6-16(12-19(18)23)20(15-4-2-1-3-5-15)26-21(25)17-13-24-10-8-14(17)9-11-24/h1-7,12,14,17,20H,8-11,13H2
InChIKeyCPKJPMBUDSGCTF-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.94
Rot. Bonds4

About [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate

[(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 70925855) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Name[(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID70925855
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name[(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccc(F)c(F)c1)C1CN2CCC1CC2
InChIInChI=1S/C21H21F2NO2/c22-18-7-6-16(12-19(18)23)20(15-4-2-1-3-5-15)26-21(25)17-13-24-10-8-14(17)9-11-24/h1-7,12,14,17,20H,8-11,13H2
InChIKeyCPKJPMBUDSGCTF-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 [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate (CID 70925855) is [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate is O=C(OC(c1ccccc1)c1ccc(F)c(F)c1)C1CN2CCC1CC2.
What is the InChIKey of [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is CPKJPMBUDSGCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c22-18-7-6-16(12-19(18)23)20(15-4-2-1-3-5-15)26-21(25)17-13-24-10-8-14(17)9-11-24/h1-7,12,14,17,20H,8-11,13H2.
What are the key properties of [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate?
[(3,4-difluorophenyl)-phenylmethyl] 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 [(3,4-difluorophenyl)-phenylmethyl] 1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 70925855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).