2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine

C8H9BrF3N — CID 163218583

IUPAC2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine
SMILESCC1=CNC(C)(Br)C(C(F)(F)F)=C1
InChIInChI=1S/C8H9BrF3N/c1-5-3-6(8(10,11)12)7(2,9)13-4-5/h3-4,13H,1-2H3
InChIKeyQJMUQYRXXIOFFV-UHFFFAOYSA-N
MW256.06 g/mol
LogP3.09
Rot. Bonds

About 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine

2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine (PubChem CID 163218583) has the molecular formula C8H9BrF3N and a molecular weight of 256.06 g/mol. Its IUPAC name is 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine.

Molecular Properties

Compound Name2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine
PubChem CID163218583
Molecular FormulaC8H9BrF3N
Molecular Weight256.06 g/mol
Exact Mass254.99
IUPAC Name2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine
SMILESCC1=CNC(C)(Br)C(C(F)(F)F)=C1
InChIInChI=1S/C8H9BrF3N/c1-5-3-6(8(10,11)12)7(2,9)13-4-5/h3-4,13H,1-2H3
InChIKeyQJMUQYRXXIOFFV-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine?
The IUPAC name of 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine (CID 163218583) is 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine.
What is the SMILES notation for 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine?
The canonical SMILES for 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine is CC1=CNC(C)(Br)C(C(F)(F)F)=C1.
What is the InChIKey of 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine?
The InChIKey is QJMUQYRXXIOFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N/c1-5-3-6(8(10,11)12)7(2,9)13-4-5/h3-4,13H,1-2H3.
What are the key properties of 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine?
2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine has a molecular weight of 256.06 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,5-dimethyl-3-(trifluoromethyl)-1H-pyridine is sourced from PubChem (CID 163218583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).