4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C25H34F2N2O3 — CID 146623606

About 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 146623606) has the molecular formula C25H34F2N2O3 and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 146623606
• Molecular Formula: C25H34F2N2O3
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.25
• IUPAC Name: 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: NCC(=CF)COc1ccc(C23CCC(C(=O)NCC4(F)CCOCC4)(CC2)CC3)cc1
• InChI: InChI=1S/C25H34F2N2O3/c26-15-19(16-28)17-32-21-3-1-20(2-4-21)23-5-8-24(9-6-23,10-7-23)22(30)29-18-25(27)11-13-31-14-12-25/h1-4,15H,5-14,16-18,28H2,(H,29,30)
• InChIKey: MXKGXWFUZMISTK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 146623606) is 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is NCC(=CF)COc1ccc(C23CCC(C(=O)NCC4(F)CCOCC4)(CC2)CC3)cc1.

What is the InChIKey of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is MXKGXWFUZMISTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O3/c26-15-19(16-28)17-32-21-3-1-20(2-4-21)23-5-8-24(9-6-23,10-7-23)22(30)29-18-25(27)11-13-31-14-12-25/h1-4,15H,5-14,16-18,28H2,(H,29,30).

What are the key properties of 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 146623606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).