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

C28H16F9NO2 — CID 21333384

IUPAC5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H16F9NO2/c29-26(30,31)19-7-1-4-16(12-19)25(22-10-11-23(24(39)40)38-15-22,17-5-2-8-20(13-17)27(32,33)34)18-6-3-9-21(14-18)28(35,36)37/h1-15H,(H,39,40)
InChIKeyXZGHQXZRUKKDDD-UHFFFAOYSA-N
MW569.42 g/mol
LogP8.22
Rot. Bonds5

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

5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid (PubChem CID 21333384) has the molecular formula C28H16F9NO2 and a molecular weight of 569.42 g/mol. Its IUPAC name is 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid
PubChem CID21333384
Molecular FormulaC28H16F9NO2
Molecular Weight569.42 g/mol
Exact Mass569.10
IUPAC Name5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H16F9NO2/c29-26(30,31)19-7-1-4-16(12-19)25(22-10-11-23(24(39)40)38-15-22,17-5-2-8-20(13-17)27(32,33)34)18-6-3-9-21(14-18)28(35,36)37/h1-15H,(H,39,40)
InChIKeyXZGHQXZRUKKDDD-UHFFFAOYSA-N
XLogP8.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 58.22
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-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid (CID 21333384) is 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid?
The InChIKey is XZGHQXZRUKKDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F9NO2/c29-26(30,31)19-7-1-4-16(12-19)25(22-10-11-23(24(39)40)38-15-22,17-5-2-8-20(13-17)27(32,33)34)18-6-3-9-21(14-18)28(35,36)37/h1-15H,(H,39,40).
What are the key properties of 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid?
5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid has a molecular weight of 569.42 g/mol, XLogP of 8.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 21333384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).