3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole

C14H17BFN2O2+ — CID 140842245

IUPAC3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole
SMILES[CH2+]C1(C)OB(c2ccc3c(F)nn(C)c3c2)OC1(C)C
InChIInChI=1S/C14H17BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)18(5)17-12(10)16/h6-8H,1H2,2-5H3/q+1
InChIKeyAFFPRNRGSHWQFB-UHFFFAOYSA-N
MW275.11 g/mol
LogP1.83
Rot. Bonds1

About 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole

3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 140842245) has the molecular formula C14H17BFN2O2+ and a molecular weight of 275.11 g/mol. Its IUPAC name is 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID140842245
Molecular FormulaC14H17BFN2O2+
Molecular Weight275.11 g/mol
Exact Mass275.14
IUPAC Name3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole
SMILES[CH2+]C1(C)OB(c2ccc3c(F)nn(C)c3c2)OC1(C)C
InChIInChI=1S/C14H17BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)18(5)17-12(10)16/h6-8H,1H2,2-5H3/q+1
InChIKeyAFFPRNRGSHWQFB-UHFFFAOYSA-N
XLogP1.83
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1H-indazole-5-boronic acid
CID 22558910
2-Methyl-2H-indazole-5-boronic acid, pinacol ester
CID 44118253
5-fluoro-1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 72220819
tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
CID 18525862
1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-1-yl)ethanone
CID 68753107
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazole
CID 76846113
4-Fluoro-1-methyl-1H-indazole
CID 45789739
3-Iodo-1-methyl-1H-indazole
CID 21107053
1-Methyl-1H-indazole-4-boronic acid
CID 44118212
1-Methyl-1H-indazole-6-boronic acid
CID 44118215
2-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118252
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118254

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole (CID 140842245) is 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole is [CH2+]C1(C)OB(c2ccc3c(F)nn(C)c3c2)OC1(C)C.
What is the InChIKey of 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is AFFPRNRGSHWQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BFN2O2/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)18(5)17-12(10)16/h6-8H,1H2,2-5H3/q+1.
What are the key properties of 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole?
3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 275.11 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-6-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 140842245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).