1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine

C20H31BF2N2O2 — CID 140959395

IUPAC1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2cc(F)c(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1
InChIInChI=1S/C20H31BF2N2O2/c1-14(2)25-9-7-24(8-10-25)13-15-11-16(22)18(17(23)12-15)21-26-19(3,4)20(5,6)27-21/h11-12,14H,7-10,13H2,1-6H3
InChIKeyZKWWMCLCTJUINX-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.79
Rot. Bonds4

About 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine

1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine (PubChem CID 140959395) has the molecular formula C20H31BF2N2O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine
PubChem CID140959395
Molecular FormulaC20H31BF2N2O2
Molecular Weight380.29 g/mol
Exact Mass380.24
IUPAC Name1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2cc(F)c(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1
InChIInChI=1S/C20H31BF2N2O2/c1-14(2)25-9-7-24(8-10-25)13-15-11-16(22)18(17(23)12-15)21-26-19(3,4)20(5,6)27-21/h11-12,14H,7-10,13H2,1-6H3
InChIKeyZKWWMCLCTJUINX-UHFFFAOYSA-N
XLogP2.79
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine (CID 140959395) is 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(Cc2cc(F)c(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1.
What is the InChIKey of 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine?
The InChIKey is ZKWWMCLCTJUINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BF2N2O2/c1-14(2)25-9-7-24(8-10-25)13-15-11-16(22)18(17(23)12-15)21-26-19(3,4)20(5,6)27-21/h11-12,14H,7-10,13H2,1-6H3.
What are the key properties of 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine?
1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine has a molecular weight of 380.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 140959395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).