8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C22H16F3NO2 — CID 90985846

About 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90985846) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

• Compound Name: 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
• PubChem CID: 90985846
• Molecular Formula: C22H16F3NO2
• Molecular Weight: 383.37 g/mol
• Exact Mass: 383.11
• IUPAC Name: 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
• SMILES: Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CC2C=C1c1ccccc1
• InChI: InChI=1S/C22H16F3NO2/c23-22(24,25)14-7-4-8-15(11-14)26-20(27)18-13-9-16(12-5-2-1-3-6-12)17(10-13)19(18)21(26)28/h1-9,11,13,17,27-28H,10H2
• InChIKey: XQLFMIRRACFNOL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 45.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.37
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The IUPAC name of 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90985846) is 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

What is the SMILES notation for 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The canonical SMILES for 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CC2C=C1c1ccccc1.

What is the InChIKey of 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The InChIKey is XQLFMIRRACFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2/c23-22(24,25)14-7-4-8-15(11-14)26-20(27)18-13-9-16(12-5-2-1-3-6-12)17(10-13)19(18)21(26)28/h1-9,11,13,17,27-28H,10H2.

What are the key properties of 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 383.37 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90985846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).