9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C30H26F3NO2 — CID 171965604

About 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965604) has the molecular formula C30H26F3NO2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171965604
• Molecular Formula: C30H26F3NO2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: Cc1ccc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(F)(F)F
• InChI: InChI=1S/C30H26F3NO2/c1-18-10-11-19(16-28(18)30(31,32)33)20-14-21-12-13-22(15-20)34(21)29(35)36-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-11,14,16,21-22,27H,12-13,15,17H2,1H3
• InChIKey: AXTRWHUBURLOTB-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965604) is 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1ccc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(F)(F)F.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is AXTRWHUBURLOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO2/c1-18-10-11-19(16-28(18)30(31,32)33)20-14-21-12-13-22(15-20)34(21)29(35)36-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-11,14,16,21-22,27H,12-13,15,17H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).