9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H27F4NO3 — CID 171942948

About 9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171942948) has the molecular formula C31H27F4NO3 and a molecular weight of 537.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171942948
• Molecular Formula: C31H27F4NO3
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(Cc1ccc(F)c(C(F)(F)F)c1)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H27F4NO3/c32-28-12-9-18(13-27(28)31(33,34)35)14-29(37)19-15-20-10-11-21(16-19)36(20)30(38)39-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-9,12-13,19-21,26H,10-11,14-17H2
• InChIKey: HUDRVNLMCYGJBZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171942948) is 9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(Cc1ccc(F)c(C(F)(F)F)c1)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is HUDRVNLMCYGJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4NO3/c32-28-12-9-18(13-27(28)31(33,34)35)14-29(37)19-15-20-10-11-21(16-19)36(20)30(38)39-17-26-24-7-3-1-5-22(24)23-6-2-4-8-25(23)26/h1-9,12-13,19-21,26H,10-11,14-17H2.

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

9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 537.55 g/mol, XLogP of 7.15, 5 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-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171942948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).