4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

C27H22F5N2O+ — CID 153464411

About 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (PubChem CID 153464411) has the molecular formula C27H22F5N2O+ and a molecular weight of 485.48 g/mol. Its IUPAC name is 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.

Molecular Properties

• Compound Name: 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
• PubChem CID: 153464411
• Molecular Formula: C27H22F5N2O+
• Molecular Weight: 485.48 g/mol
• Exact Mass: 485.16
• IUPAC Name: 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
• SMILES: Cc1cc(F)c2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C
• InChI: InChI=1S/C27H22F5N2O/c1-14-9-19(29)23-18-8-6-16(28)11-21(18)35-25(23)22(14)24-17-7-5-15(10-20(17)33-13-34(24)4)12-26(2,3)27(30,31)32/h5-11,13H,12H2,1-4H3/q+1
• InChIKey: ZKRYZKSMYJOFNN-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.48
LogP ≤ 5	7.34
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-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The IUPAC name of 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (CID 153464411) is 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.

What is the SMILES notation for 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The canonical SMILES for 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is Cc1cc(F)c2c(oc3cc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C.

What is the InChIKey of 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

The InChIKey is ZKRYZKSMYJOFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N2O/c1-14-9-19(29)23-18-8-6-16(28)11-21(18)35-25(23)22(14)24-17-7-5-15(10-20(17)33-13-34(24)4)12-26(2,3)27(30,31)32/h5-11,13H,12H2,1-4H3/q+1.

What are the key properties of 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?

4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium has a molecular weight of 485.48 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,7-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is sourced from PubChem (CID 153464411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).