4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile

C23H27BFNO3 — CID 154709131

About 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile

4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile (PubChem CID 154709131) has the molecular formula C23H27BFNO3 and a molecular weight of 395.28 g/mol. Its IUPAC name is 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile
• PubChem CID: 154709131
• Molecular Formula: C23H27BFNO3
• Molecular Weight: 395.28 g/mol
• Exact Mass: 395.21
• IUPAC Name: 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile
• SMILES: COc1ccc([C@H](CCB2OC(C)(C)C(C)(C)O2)c2ccc(C#N)cc2)cc1F
• InChI: InChI=1S/C23H27BFNO3/c1-22(2)23(3,4)29-24(28-22)13-12-19(17-8-6-16(15-26)7-9-17)18-10-11-21(27-5)20(25)14-18/h6-11,14,19H,12-13H2,1-5H3/t19-/m1/s1
• InChIKey: RLTSMQDKHPPAQD-LJQANCHMSA-N
• XLogP: 5.32
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.28
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile?

The IUPAC name of 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile (CID 154709131) is 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile.

What is the SMILES notation for 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile?

The canonical SMILES for 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile is COc1ccc([C@H](CCB2OC(C)(C)C(C)(C)O2)c2ccc(C#N)cc2)cc1F.

What is the InChIKey of 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile?

The InChIKey is RLTSMQDKHPPAQD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27BFNO3/c1-22(2)23(3,4)29-24(28-22)13-12-19(17-8-6-16(15-26)7-9-17)18-10-11-21(27-5)20(25)14-18/h6-11,14,19H,12-13H2,1-5H3/t19-/m1/s1.

What are the key properties of 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile?

4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile has a molecular weight of 395.28 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(3-fluoro-4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzonitrile is sourced from PubChem (CID 154709131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).