3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C17H14BF3N2O6 — CID 167613466

IUPAC3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2ncn(Cc3ccc(B(O)O)cc3)c2c1
InChIInChI=1S/C15H13BN2O4.C2HF3O2/c19-15(20)11-3-6-13-14(7-11)18(9-17-13)8-10-1-4-12(5-2-10)16(21)22;3-2(4,5)1(6)7/h1-7,9,21-22H,8H2,(H,19,20);(H,6,7)
InChIKeyFVNHVILRTUEBBI-UHFFFAOYSA-N
MW410.11 g/mol
LogP1.10
Rot. Bonds4

About 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167613466) has the molecular formula C17H14BF3N2O6 and a molecular weight of 410.11 g/mol. Its IUPAC name is 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167613466
Molecular FormulaC17H14BF3N2O6
Molecular Weight410.11 g/mol
Exact Mass410.09
IUPAC Name3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2ncn(Cc3ccc(B(O)O)cc3)c2c1
InChIInChI=1S/C15H13BN2O4.C2HF3O2/c19-15(20)11-3-6-13-14(7-11)18(9-17-13)8-10-1-4-12(5-2-10)16(21)22;3-2(4,5)1(6)7/h1-7,9,21-22H,8H2,(H,19,20);(H,6,7)
InChIKeyFVNHVILRTUEBBI-UHFFFAOYSA-N
XLogP1.10
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167613466) is 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2ncn(Cc3ccc(B(O)O)cc3)c2c1.
What is the InChIKey of 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FVNHVILRTUEBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN2O4.C2HF3O2/c19-15(20)11-3-6-13-14(7-11)18(9-17-13)8-10-1-4-12(5-2-10)16(21)22;3-2(4,5)1(6)7/h1-7,9,21-22H,8H2,(H,19,20);(H,6,7).
What are the key properties of 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 410.11 g/mol, XLogP of 1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167613466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).