[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate

C20H15BF3NO2 — CID 58414064

IUPAC[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate
SMILESCc1ccc(B(OC(=O)c2ccccn2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H15BF3NO2/c1-14-5-9-16(10-6-14)21(27-19(26)18-4-2-3-13-25-18)17-11-7-15(8-12-17)20(22,23)24/h2-13H,1H3
InChIKeyRDABBCUQLNCRSX-UHFFFAOYSA-N
MW369.15 g/mol
LogP3.37
Rot. Bonds4

About [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate

[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate (PubChem CID 58414064) has the molecular formula C20H15BF3NO2 and a molecular weight of 369.15 g/mol. Its IUPAC name is [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate
PubChem CID58414064
Molecular FormulaC20H15BF3NO2
Molecular Weight369.15 g/mol
Exact Mass369.11
IUPAC Name[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate
SMILESCc1ccc(B(OC(=O)c2ccccn2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H15BF3NO2/c1-14-5-9-16(10-6-14)21(27-19(26)18-4-2-3-13-25-18)17-11-7-15(8-12-17)20(22,23)24/h2-13H,1H3
InChIKeyRDABBCUQLNCRSX-UHFFFAOYSA-N
XLogP3.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.15
LogP ≤ 53.37
H-Bond Donors ≤ 50
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 [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate?
The IUPAC name of [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate (CID 58414064) is [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate.
What is the SMILES notation for [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate?
The canonical SMILES for [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate is Cc1ccc(B(OC(=O)c2ccccn2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate?
The InChIKey is RDABBCUQLNCRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BF3NO2/c1-14-5-9-16(10-6-14)21(27-19(26)18-4-2-3-13-25-18)17-11-7-15(8-12-17)20(22,23)24/h2-13H,1H3.
What are the key properties of [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate?
[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate has a molecular weight of 369.15 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-[4-(trifluoromethyl)phenyl]boranyl] pyridine-2-carboxylate is sourced from PubChem (CID 58414064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).