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

C19H28BF3N2O2 — CID 68571356

IUPAC1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCC1(C)OB(c2ccc(CN3CCN(CC(F)(F)F)CC3)cc2)OC1(C)C
InChIInChI=1S/C19H28BF3N2O2/c1-17(2)18(3,4)27-20(26-17)16-7-5-15(6-8-16)13-24-9-11-25(12-10-24)14-19(21,22)23/h5-8H,9-14H2,1-4H3
InChIKeyFZEGPUBHRZPVOC-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.67
Rot. Bonds4

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

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 68571356) has the molecular formula C19H28BF3N2O2 and a molecular weight of 384.25 g/mol. Its IUPAC name is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID68571356
Molecular FormulaC19H28BF3N2O2
Molecular Weight384.25 g/mol
Exact Mass384.22
IUPAC Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCC1(C)OB(c2ccc(CN3CCN(CC(F)(F)F)CC3)cc2)OC1(C)C
InChIInChI=1S/C19H28BF3N2O2/c1-17(2)18(3,4)27-20(26-17)16-7-5-15(6-8-16)13-24-9-11-25(12-10-24)14-19(21,22)23/h5-8H,9-14H2,1-4H3
InChIKeyFZEGPUBHRZPVOC-UHFFFAOYSA-N
XLogP2.67
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 68571356) is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine is CC1(C)OB(c2ccc(CN3CCN(CC(F)(F)F)CC3)cc2)OC1(C)C.
What is the InChIKey of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is FZEGPUBHRZPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BF3N2O2/c1-17(2)18(3,4)27-20(26-17)16-7-5-15(6-8-16)13-24-9-11-25(12-10-24)14-19(21,22)23/h5-8H,9-14H2,1-4H3.
What are the key properties of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 384.25 g/mol, XLogP of 2.67, 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]methyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 68571356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).