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

C30H25F4NO3 — CID 171949587

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

9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171949587) has the molecular formula C30H25F4NO3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171949587
• Molecular Formula: C30H25F4NO3
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.18
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(c1ccc(C(F)(F)F)c(F)c1)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H25F4NO3/c31-27-15-17(9-12-26(27)30(32,33)34)28(36)18-13-19-10-11-20(14-18)35(19)29(37)38-16-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-9,12,15,18-20,25H,10-11,13-14,16H2
• InChIKey: ZIHGTTPQNABSIO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 46.61 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	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171949587) is 9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(c1ccc(C(F)(F)F)c(F)c1)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

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

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

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

9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 7.22, 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 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171949587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).