(2,5-dimethylindazol-4-yl)-trifluoroboranuide

C9H9BF3N2- — CID 74787622

IUPAC(2,5-dimethylindazol-4-yl)-trifluoroboranuide
SMILESCc1ccc2nn(C)cc2c1[B-](F)(F)F
InChIInChI=1S/C9H9BF3N2/c1-6-3-4-8-7(5-15(2)14-8)9(6)10(11,12)13/h3-5H,1-2H3/q-1
InChIKeyNYJWTQCXMOHVAH-UHFFFAOYSA-N
MW212.99 g/mol
LogP1.94
Rot. Bonds1

About (2,5-dimethylindazol-4-yl)-trifluoroboranuide

(2,5-dimethylindazol-4-yl)-trifluoroboranuide (PubChem CID 74787622) has the molecular formula C9H9BF3N2- and a molecular weight of 212.99 g/mol. Its IUPAC name is (2,5-dimethylindazol-4-yl)-trifluoroboranuide.

Molecular Properties

Compound Name(2,5-dimethylindazol-4-yl)-trifluoroboranuide
PubChem CID74787622
Molecular FormulaC9H9BF3N2-
Molecular Weight212.99 g/mol
Exact Mass213.08
IUPAC Name(2,5-dimethylindazol-4-yl)-trifluoroboranuide
SMILESCc1ccc2nn(C)cc2c1[B-](F)(F)F
InChIInChI=1S/C9H9BF3N2/c1-6-3-4-8-7(5-15(2)14-8)9(6)10(11,12)13/h3-5H,1-2H3/q-1
InChIKeyNYJWTQCXMOHVAH-UHFFFAOYSA-N
XLogP1.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.99
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2,5-dimethylindazol-4-yl)-trifluoroboranuide?
The IUPAC name of (2,5-dimethylindazol-4-yl)-trifluoroboranuide (CID 74787622) is (2,5-dimethylindazol-4-yl)-trifluoroboranuide.
What is the SMILES notation for (2,5-dimethylindazol-4-yl)-trifluoroboranuide?
The canonical SMILES for (2,5-dimethylindazol-4-yl)-trifluoroboranuide is Cc1ccc2nn(C)cc2c1[B-](F)(F)F.
What is the InChIKey of (2,5-dimethylindazol-4-yl)-trifluoroboranuide?
The InChIKey is NYJWTQCXMOHVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3N2/c1-6-3-4-8-7(5-15(2)14-8)9(6)10(11,12)13/h3-5H,1-2H3/q-1.
What are the key properties of (2,5-dimethylindazol-4-yl)-trifluoroboranuide?
(2,5-dimethylindazol-4-yl)-trifluoroboranuide has a molecular weight of 212.99 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylindazol-4-yl)-trifluoroboranuide is sourced from PubChem (CID 74787622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).