2-bromo-2-(trifluoromethyl)-1H-pyridine

C6H5BrF3N — CID 66918749

IUPAC2-bromo-2-(trifluoromethyl)-1H-pyridine
SMILESFC(F)(F)C1(Br)C=CC=CN1
InChIInChI=1S/C6H5BrF3N/c7-5(6(8,9)10)3-1-2-4-11-5/h1-4,11H
InChIKeyYBQSDULOLHBGKX-UHFFFAOYSA-N
MW228.01 g/mol
LogP2.31
Rot. Bonds

About 2-bromo-2-(trifluoromethyl)-1H-pyridine

2-bromo-2-(trifluoromethyl)-1H-pyridine (PubChem CID 66918749) has the molecular formula C6H5BrF3N and a molecular weight of 228.01 g/mol. Its IUPAC name is 2-bromo-2-(trifluoromethyl)-1H-pyridine.

Molecular Properties

Compound Name2-bromo-2-(trifluoromethyl)-1H-pyridine
PubChem CID66918749
Molecular FormulaC6H5BrF3N
Molecular Weight228.01 g/mol
Exact Mass226.96
IUPAC Name2-bromo-2-(trifluoromethyl)-1H-pyridine
SMILESFC(F)(F)C1(Br)C=CC=CN1
InChIInChI=1S/C6H5BrF3N/c7-5(6(8,9)10)3-1-2-4-11-5/h1-4,11H
InChIKeyYBQSDULOLHBGKX-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.01
LogP ≤ 52.31
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-(trifluoromethyl)-1H-pyridine?
The IUPAC name of 2-bromo-2-(trifluoromethyl)-1H-pyridine (CID 66918749) is 2-bromo-2-(trifluoromethyl)-1H-pyridine.
What is the SMILES notation for 2-bromo-2-(trifluoromethyl)-1H-pyridine?
The canonical SMILES for 2-bromo-2-(trifluoromethyl)-1H-pyridine is FC(F)(F)C1(Br)C=CC=CN1.
What is the InChIKey of 2-bromo-2-(trifluoromethyl)-1H-pyridine?
The InChIKey is YBQSDULOLHBGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3N/c7-5(6(8,9)10)3-1-2-4-11-5/h1-4,11H.
What are the key properties of 2-bromo-2-(trifluoromethyl)-1H-pyridine?
2-bromo-2-(trifluoromethyl)-1H-pyridine has a molecular weight of 228.01 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(trifluoromethyl)-1H-pyridine is sourced from PubChem (CID 66918749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).