9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C30H25F4NO3 — CID 171965238

About 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965238) has the molecular formula C30H25F4NO3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171965238
• Molecular Formula: C30H25F4NO3
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.18
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(C(F)(F)F)cc3F)CC1COC2
• InChI: InChI=1S/C30H25F4NO3/c31-28-14-20(30(32,33)34)10-9-19(28)11-18-12-21-15-37-16-22(13-18)35(21)29(36)38-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-10,12,14,21-22,27H,11,13,15-17H2
• InChIKey: JJKLJWZMRHZBHH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965238) is 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(C(F)(F)F)cc3F)CC1COC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is JJKLJWZMRHZBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4NO3/c31-28-14-20(30(32,33)34)10-9-19(28)11-18-12-21-15-37-16-22(13-18)35(21)29(36)38-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-10,12,14,21-22,27H,11,13,15-17H2.

What are the key properties of 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).