[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid

C9H8BF3N2O2 — CID 133054302

IUPAC[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid
SMILESCn1c(C(F)(F)F)nc2c(B(O)O)cccc21
InChIInChI=1S/C9H8BF3N2O2/c1-15-6-4-2-3-5(10(16)17)7(6)14-8(15)9(11,12)13/h2-4,16-17H,1H3
InChIKeyRNMAQSBYRXGXKW-UHFFFAOYSA-N
MW243.98 g/mol
LogP0.27
Rot. Bonds1

About [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid

[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid (PubChem CID 133054302) has the molecular formula C9H8BF3N2O2 and a molecular weight of 243.98 g/mol. Its IUPAC name is [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid
PubChem CID133054302
Molecular FormulaC9H8BF3N2O2
Molecular Weight243.98 g/mol
Exact Mass244.06
IUPAC Name[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid
SMILESCn1c(C(F)(F)F)nc2c(B(O)O)cccc21
InChIInChI=1S/C9H8BF3N2O2/c1-15-6-4-2-3-5(10(16)17)7(6)14-8(15)9(11,12)13/h2-4,16-17H,1H3
InChIKeyRNMAQSBYRXGXKW-UHFFFAOYSA-N
XLogP0.27
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.98
LogP ≤ 50.27
H-Bond Donors ≤ 52
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 [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid?
The IUPAC name of [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid (CID 133054302) is [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid.
What is the SMILES notation for [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid?
The canonical SMILES for [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid is Cn1c(C(F)(F)F)nc2c(B(O)O)cccc21.
What is the InChIKey of [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid?
The InChIKey is RNMAQSBYRXGXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BF3N2O2/c1-15-6-4-2-3-5(10(16)17)7(6)14-8(15)9(11,12)13/h2-4,16-17H,1H3.
What are the key properties of [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid?
[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid has a molecular weight of 243.98 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]boronic acid is sourced from PubChem (CID 133054302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).