9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C31H27F4NO2 — CID 171965251

About 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171965251) has the molecular formula C31H27F4NO2 and a molecular weight of 521.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• PubChem CID: 171965251
• Molecular Formula: C31H27F4NO2
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3cc(F)ccc3C(F)(F)F)CC1CCC2
• InChI: InChI=1S/C31H27F4NO2/c32-21-12-13-29(31(33,34)35)20(17-21)14-19-15-22-6-5-7-23(16-19)36(22)30(37)38-18-28-26-10-3-1-8-24(26)25-9-2-4-11-27(25)28/h1-4,8-13,15,17,22-23,28H,5-7,14,16,18H2
• InChIKey: FDBXUCUOJQCVQH-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171965251) is 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3cc(F)ccc3C(F)(F)F)CC1CCC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The InChIKey is FDBXUCUOJQCVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4NO2/c32-21-12-13-29(31(33,34)35)20(17-21)14-19-15-22-6-5-7-23(16-19)36(22)30(37)38-18-28-26-10-3-1-8-24(26)25-9-2-4-11-27(25)28/h1-4,8-13,15,17,22-23,28H,5-7,14,16,18H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 521.55 g/mol, XLogP of 7.89, 4 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-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171965251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).