1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine

C21H30BF3N2O2 — CID 163396789

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine (PubChem CID 163396789) has the molecular formula C21H30BF3N2O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine.

Molecular Properties

• Compound Name: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine
• PubChem CID: 163396789
• Molecular Formula: C21H30BF3N2O2
• Molecular Weight: 410.29 g/mol
• Exact Mass: 410.24
• IUPAC Name: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine
• SMILES: CC1(C)OB(c2ccc(N3CCN(CC4(C(F)(F)F)CC4)CC3)cc2)OC1(C)C
• InChI: InChI=1S/C21H30BF3N2O2/c1-18(2)19(3,4)29-22(28-18)16-5-7-17(8-6-16)27-13-11-26(12-14-27)15-20(9-10-20)21(23,24)25/h5-8H,9-15H2,1-4H3
• InChIKey: UCHRGEKMIWOZHF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.29
LogP ≤ 5	3.45
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 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine?

The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine (CID 163396789) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine.

What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine?

The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine is CC1(C)OB(c2ccc(N3CCN(CC4(C(F)(F)F)CC4)CC3)cc2)OC1(C)C.

What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine?

The InChIKey is UCHRGEKMIWOZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BF3N2O2/c1-18(2)19(3,4)29-22(28-18)16-5-7-17(8-6-16)27-13-11-26(12-14-27)15-20(9-10-20)21(23,24)25/h5-8H,9-15H2,1-4H3.

What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine?

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine has a molecular weight of 410.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine is sourced from PubChem (CID 163396789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).