[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

C23H28F4N2O3 — CID 146623838

About [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 146623838) has the molecular formula C23H28F4N2O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
• PubChem CID: 146623838
• Molecular Formula: C23H28F4N2O3
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.20
• IUPAC Name: [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
• SMILES: NC/C(=C\F)COc1ccc(C23CCC(C(=O)N4CC(O)(C(F)(F)F)C4)(CC2)CC3)cc1
• InChI: InChI=1S/C23H28F4N2O3/c24-11-16(12-28)13-32-18-3-1-17(2-4-18)20-5-8-21(9-6-20,10-7-20)19(30)29-14-22(31,15-29)23(25,26)27/h1-4,11,31H,5-10,12-15,28H2/b16-11+
• InChIKey: KHKSRNFKRQLGCP-LFIBNONCSA-N
• XLogP: 3.61
• TPSA: 75.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?

The IUPAC name of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (CID 146623838) is [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.

What is the SMILES notation for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?

The canonical SMILES for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is NC/C(=C\F)COc1ccc(C23CCC(C(=O)N4CC(O)(C(F)(F)F)C4)(CC2)CC3)cc1.

What is the InChIKey of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?

The InChIKey is KHKSRNFKRQLGCP-LFIBNONCSA-N. The full InChI is InChI=1S/C23H28F4N2O3/c24-11-16(12-28)13-32-18-3-1-17(2-4-18)20-5-8-21(9-6-20,10-7-20)19(30)29-14-22(31,15-29)23(25,26)27/h1-4,11,31H,5-10,12-15,28H2/b16-11+.

What are the key properties of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?

[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 456.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 146623838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).