2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone

C8H5BrF3NO — CID 53416620

IUPAC2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESO=C(CBr)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H5BrF3NO/c9-3-6(14)5-1-2-7(13-4-5)8(10,11)12/h1-2,4H,3H2
InChIKeyOJEJYGUDWWJGKL-UHFFFAOYSA-N
MW268.03 g/mol
LogP2.68
Rot. Bonds2

About 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone

2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 53416620) has the molecular formula C8H5BrF3NO and a molecular weight of 268.03 g/mol. Its IUPAC name is 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID53416620
Molecular FormulaC8H5BrF3NO
Molecular Weight268.03 g/mol
Exact Mass266.95
IUPAC Name2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESO=C(CBr)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H5BrF3NO/c9-3-6(14)5-1-2-7(13-4-5)8(10,11)12/h1-2,4H,3H2
InChIKeyOJEJYGUDWWJGKL-UHFFFAOYSA-N
XLogP2.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.03
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 53416620) is 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone is O=C(CBr)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is OJEJYGUDWWJGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO/c9-3-6(14)5-1-2-7(13-4-5)8(10,11)12/h1-2,4H,3H2.
What are the key properties of 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 268.03 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 53416620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).