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

C18H28BFN2O2 — CID 74890157

IUPAC1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1
InChIInChI=1S/C18H28BFN2O2/c1-17(2)18(3,4)24-19(23-17)15-7-6-14(12-16(15)20)13-22-10-8-21(5)9-11-22/h6-7,12H,8-11,13H2,1-5H3
InChIKeyJNIZWYFZWUCGLK-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.87
Rot. Bonds3

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

1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine (PubChem CID 74890157) has the molecular formula C18H28BFN2O2 and a molecular weight of 334.24 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine
PubChem CID74890157
Molecular FormulaC18H28BFN2O2
Molecular Weight334.24 g/mol
Exact Mass334.22
IUPAC Name1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1
InChIInChI=1S/C18H28BFN2O2/c1-17(2)18(3,4)24-19(23-17)15-7-6-14(12-16(15)20)13-22-10-8-21(5)9-11-22/h6-7,12H,8-11,13H2,1-5H3
InChIKeyJNIZWYFZWUCGLK-UHFFFAOYSA-N
XLogP1.87
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.87
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-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine (CID 74890157) is 1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine is CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1.
What is the InChIKey of 1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is JNIZWYFZWUCGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFN2O2/c1-17(2)18(3,4)24-19(23-17)15-7-6-14(12-16(15)20)13-22-10-8-21(5)9-11-22/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of 1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine?
1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 334.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 74890157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).