[3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid

C8H6BF3N2O2 — CID 135395164

IUPAC[3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid
SMILESOB(O)c1cccc2n[nH]c(C(F)(F)F)c12
InChIInChI=1S/C8H6BF3N2O2/c10-8(11,12)7-6-4(9(15)16)2-1-3-5(6)13-14-7/h1-3,15-16H,(H,13,14)
InChIKeyCSLAXKWIMQORMI-UHFFFAOYSA-N
MW229.95 g/mol
LogP0.26
Rot. Bonds1

About [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid

[3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid (PubChem CID 135395164) has the molecular formula C8H6BF3N2O2 and a molecular weight of 229.95 g/mol. Its IUPAC name is [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid
PubChem CID135395164
Molecular FormulaC8H6BF3N2O2
Molecular Weight229.95 g/mol
Exact Mass230.05
IUPAC Name[3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid
SMILESOB(O)c1cccc2n[nH]c(C(F)(F)F)c12
InChIInChI=1S/C8H6BF3N2O2/c10-8(11,12)7-6-4(9(15)16)2-1-3-5(6)13-14-7/h1-3,15-16H,(H,13,14)
InChIKeyCSLAXKWIMQORMI-UHFFFAOYSA-N
XLogP0.26
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.95
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid?
The IUPAC name of [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid (CID 135395164) is [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid.
What is the SMILES notation for [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid?
The canonical SMILES for [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid is OB(O)c1cccc2n[nH]c(C(F)(F)F)c12.
What is the InChIKey of [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid?
The InChIKey is CSLAXKWIMQORMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3N2O2/c10-8(11,12)7-6-4(9(15)16)2-1-3-5(6)13-14-7/h1-3,15-16H,(H,13,14).
What are the key properties of [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid?
[3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid has a molecular weight of 229.95 g/mol, XLogP of 0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-2H-indazol-4-yl]boronic acid is sourced from PubChem (CID 135395164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).