9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C25H22F3NO2 — CID 171967171

About 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967171) has the molecular formula C25H22F3NO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171967171
• Molecular Formula: C25H22F3NO2
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.16
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: C=C(C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F
• InChI: InChI=1S/C25H22F3NO2/c1-15(25(26,27)28)16-12-17-10-11-18(13-16)29(17)24(30)31-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12,17-18,23H,1,10-11,13-14H2
• InChIKey: XZNFLNCCDVHFPL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967171) is 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is C=C(C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is XZNFLNCCDVHFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO2/c1-15(25(26,27)28)16-12-17-10-11-18(13-16)29(17)24(30)31-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12,17-18,23H,1,10-11,13-14H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 425.45 g/mol, XLogP of 6.22, 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-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).