5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid

C25H16F3NO2 — CID 21333372

IUPAC5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)cn1
InChIInChI=1S/C25H16F3NO2/c26-20-7-1-4-16(12-20)25(17-5-2-8-21(27)13-17,18-6-3-9-22(28)14-18)19-10-11-23(24(30)31)29-15-19/h1-15H,(H,30,31)
InChIKeyBMCFLTJWUZTQCW-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.58
Rot. Bonds5

About 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid

5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid (PubChem CID 21333372) has the molecular formula C25H16F3NO2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid
PubChem CID21333372
Molecular FormulaC25H16F3NO2
Molecular Weight419.40 g/mol
Exact Mass419.11
IUPAC Name5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)cn1
InChIInChI=1S/C25H16F3NO2/c26-20-7-1-4-16(12-20)25(17-5-2-8-21(27)13-17,18-6-3-9-22(28)14-18)19-10-11-23(24(30)31)29-15-19/h1-15H,(H,30,31)
InChIKeyBMCFLTJWUZTQCW-UHFFFAOYSA-N
XLogP5.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid (CID 21333372) is 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)cn1.
What is the InChIKey of 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid?
The InChIKey is BMCFLTJWUZTQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO2/c26-20-7-1-4-16(12-20)25(17-5-2-8-21(27)13-17,18-6-3-9-22(28)14-18)19-10-11-23(24(30)31)29-15-19/h1-15H,(H,30,31).
What are the key properties of 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid?
5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid has a molecular weight of 419.40 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 21333372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).