9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C28H23F3N2O2 — CID 171966189

About 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171966189) has the molecular formula C28H23F3N2O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171966189
• Molecular Formula: C28H23F3N2O2
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.17
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(C(F)(F)F)nc3)CC1CC2
• InChI: InChI=1S/C28H23F3N2O2/c29-28(30,31)26-12-9-17(15-32-26)18-13-19-10-11-20(14-18)33(19)27(34)35-16-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-9,12-13,15,19-20,25H,10-11,14,16H2
• InChIKey: NDGALFOUZNFFSG-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171966189) is 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(C(F)(F)F)nc3)CC1CC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is NDGALFOUZNFFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O2/c29-28(30,31)26-12-9-17(15-32-26)18-13-19-10-11-20(14-18)33(19)27(34)35-16-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-9,12-13,15,19-20,25H,10-11,14,16H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171966189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).