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

C19H30BFN2O3 — CID 59000629

IUPAC1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1
InChIInChI=1S/C19H30BFN2O3/c1-18(2)19(3,4)26-20(25-18)16-7-6-15(14-17(16)21)24-13-12-23-10-8-22(5)9-11-23/h6-7,14H,8-13H2,1-5H3
InChIKeyNKRQTIITMVXBJC-UHFFFAOYSA-N
MW364.27 g/mol
LogP1.75
Rot. Bonds5

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

1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine (PubChem CID 59000629) has the molecular formula C19H30BFN2O3 and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine
PubChem CID59000629
Molecular FormulaC19H30BFN2O3
Molecular Weight364.27 g/mol
Exact Mass364.23
IUPAC Name1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1
InChIInChI=1S/C19H30BFN2O3/c1-18(2)19(3,4)26-20(25-18)16-7-6-15(14-17(16)21)24-13-12-23-10-8-22(5)9-11-23/h6-7,14H,8-13H2,1-5H3
InChIKeyNKRQTIITMVXBJC-UHFFFAOYSA-N
XLogP1.75
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine (CID 59000629) is 1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine is CN1CCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1.
What is the InChIKey of 1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine?
The InChIKey is NKRQTIITMVXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFN2O3/c1-18(2)19(3,4)26-20(25-18)16-7-6-15(14-17(16)21)24-13-12-23-10-8-22(5)9-11-23/h6-7,14H,8-13H2,1-5H3.
What are the key properties of 1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine?
1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine has a molecular weight of 364.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 59000629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).