4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

C27H23F4N2O+ — CID 153464434

About 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (PubChem CID 153464434) has the molecular formula C27H23F4N2O+ and a molecular weight of 467.49 g/mol. Its IUPAC name is 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.

Molecular Properties

• Compound Name: 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
• PubChem CID: 153464434
• Molecular Formula: C27H23F4N2O+
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.17
• IUPAC Name: 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
• SMILES: Cc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C
• InChI: InChI=1S/C27H23F4N2O/c1-15-5-8-19-18-10-7-17(28)12-22(18)34-25(19)23(15)24-20-9-6-16(11-21(20)32-14-33(24)4)13-26(2,3)27(29,30)31/h5-12,14H,13H2,1-4H3/q+1
• InChIKey: NMILPFIDSGYYRJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The IUPAC name of 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (CID 153464434) is 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.

What is the SMILES notation for 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The canonical SMILES for 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C.

What is the InChIKey of 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The InChIKey is NMILPFIDSGYYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N2O/c1-15-5-8-19-18-10-7-17(28)12-22(18)34-25(19)23(15)24-20-9-6-16(11-21(20)32-14-33(24)4)13-26(2,3)27(29,30)31/h5-12,14H,13H2,1-4H3/q+1.

What are the key properties of 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium has a molecular weight of 467.49 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is sourced from PubChem (CID 153464434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).