3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C17H27BFN3O2 — CID 89209139

IUPAC3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCN1CCN(c2c(N)cc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1
InChIInChI=1S/C17H27BFN3O2/c1-16(2)17(3,4)24-18(23-16)12-10-13(19)15(14(20)11-12)22-8-6-21(5)7-9-22/h10-11H,6-9,20H2,1-5H3
InChIKeyGLXYESQJIYETTA-UHFFFAOYSA-N
MW335.23 g/mol
LogP1.46
Rot. Bonds2

About 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 89209139) has the molecular formula C17H27BFN3O2 and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID89209139
Molecular FormulaC17H27BFN3O2
Molecular Weight335.23 g/mol
Exact Mass335.22
IUPAC Name3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCN1CCN(c2c(N)cc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1
InChIInChI=1S/C17H27BFN3O2/c1-16(2)17(3,4)24-18(23-16)12-10-13(19)15(14(20)11-12)22-8-6-21(5)7-9-22/h10-11H,6-9,20H2,1-5H3
InChIKeyGLXYESQJIYETTA-UHFFFAOYSA-N
XLogP1.46
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 89209139) is 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CN1CCN(c2c(N)cc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1.
What is the InChIKey of 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is GLXYESQJIYETTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BFN3O2/c1-16(2)17(3,4)24-18(23-16)12-10-13(19)15(14(20)11-12)22-8-6-21(5)7-9-22/h10-11H,6-9,20H2,1-5H3.
What are the key properties of 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 335.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 89209139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).