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

C24H15BrF3N — CID 21333353

IUPAC2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine
SMILESFc1cccc(C(c2ccc(Br)nc2)(c2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C24H15BrF3N/c25-23-11-10-19(15-29-23)24(16-4-1-7-20(26)12-16,17-5-2-8-21(27)13-17)18-6-3-9-22(28)14-18/h1-15H
InChIKeyXMQQAWDEDOSVMX-UHFFFAOYSA-N
MW454.29 g/mol
LogP6.64
Rot. Bonds4

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

2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine (PubChem CID 21333353) has the molecular formula C24H15BrF3N and a molecular weight of 454.29 g/mol. Its IUPAC name is 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine.

Molecular Properties

Compound Name2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine
PubChem CID21333353
Molecular FormulaC24H15BrF3N
Molecular Weight454.29 g/mol
Exact Mass453.03
IUPAC Name2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine
SMILESFc1cccc(C(c2ccc(Br)nc2)(c2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C24H15BrF3N/c25-23-11-10-19(15-29-23)24(16-4-1-7-20(26)12-16,17-5-2-8-21(27)13-17)18-6-3-9-22(28)14-18/h1-15H
InChIKeyXMQQAWDEDOSVMX-UHFFFAOYSA-N
XLogP6.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.29
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine?
The IUPAC name of 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine (CID 21333353) is 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine.
What is the SMILES notation for 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine?
The canonical SMILES for 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine is Fc1cccc(C(c2ccc(Br)nc2)(c2cccc(F)c2)c2cccc(F)c2)c1.
What is the InChIKey of 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine?
The InChIKey is XMQQAWDEDOSVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N/c25-23-11-10-19(15-29-23)24(16-4-1-7-20(26)12-16,17-5-2-8-21(27)13-17)18-6-3-9-22(28)14-18/h1-15H.
What are the key properties of 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine?
2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine has a molecular weight of 454.29 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[tris(3-fluorophenyl)methyl]pyridine is sourced from PubChem (CID 21333353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).