2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C20H22BFN2O2 — CID 58529414

IUPAC2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cc(F)c3cn(Cc4ccccc4)nc3c2)OC1(C)C
InChIInChI=1S/C20H22BFN2O2/c1-19(2)20(3,4)26-21(25-19)15-10-17(22)16-13-24(23-18(16)11-15)12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
InChIKeyPPUTWPILVIANPO-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.52
Rot. Bonds3

About 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 58529414) has the molecular formula C20H22BFN2O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID58529414
Molecular FormulaC20H22BFN2O2
Molecular Weight352.22 g/mol
Exact Mass352.18
IUPAC Name2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cc(F)c3cn(Cc4ccccc4)nc3c2)OC1(C)C
InChIInChI=1S/C20H22BFN2O2/c1-19(2)20(3,4)26-21(25-19)15-10-17(22)16-13-24(23-18(16)11-15)12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3
InChIKeyPPUTWPILVIANPO-UHFFFAOYSA-N
XLogP3.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.52
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 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 58529414) is 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2cc(F)c3cn(Cc4ccccc4)nc3c2)OC1(C)C.
What is the InChIKey of 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is PPUTWPILVIANPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFN2O2/c1-19(2)20(3,4)26-21(25-19)15-10-17(22)16-13-24(23-18(16)11-15)12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 352.22 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 58529414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).