2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine

C12H8BrF3N2 — CID 131869768

IUPAC2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2ccncc2)c(CBr)n1
InChIInChI=1S/C12H8BrF3N2/c13-7-10-9(8-3-5-17-6-4-8)1-2-11(18-10)12(14,15)16/h1-6H,7H2
InChIKeyBPECRUPZRDQPFI-UHFFFAOYSA-N
MW317.11 g/mol
LogP4.06
Rot. Bonds2

About 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine

2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine (PubChem CID 131869768) has the molecular formula C12H8BrF3N2 and a molecular weight of 317.11 g/mol. Its IUPAC name is 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine
PubChem CID131869768
Molecular FormulaC12H8BrF3N2
Molecular Weight317.11 g/mol
Exact Mass315.98
IUPAC Name2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2ccncc2)c(CBr)n1
InChIInChI=1S/C12H8BrF3N2/c13-7-10-9(8-3-5-17-6-4-8)1-2-11(18-10)12(14,15)16/h1-6H,7H2
InChIKeyBPECRUPZRDQPFI-UHFFFAOYSA-N
XLogP4.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine (CID 131869768) is 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(-c2ccncc2)c(CBr)n1.
What is the InChIKey of 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine?
The InChIKey is BPECRUPZRDQPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2/c13-7-10-9(8-3-5-17-6-4-8)1-2-11(18-10)12(14,15)16/h1-6H,7H2.
What are the key properties of 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine?
2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine has a molecular weight of 317.11 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 131869768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).