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

C8H6Br2F3NO — CID 131636933

IUPAC2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide
SMILESBr.O=C(CBr)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H5BrF3NO.BrH/c9-3-6(14)5-1-2-7(13-4-5)8(10,11)12;/h1-2,4H,3H2;1H
InChIKeyCDCWPXKKOPQBFC-UHFFFAOYSA-N
MW348.94 g/mol
LogP3.26
Rot. Bonds2

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

2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide (PubChem CID 131636933) has the molecular formula C8H6Br2F3NO and a molecular weight of 348.94 g/mol. Its IUPAC name is 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide
PubChem CID131636933
Molecular FormulaC8H6Br2F3NO
Molecular Weight348.94 g/mol
Exact Mass346.88
IUPAC Name2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide
SMILESBr.O=C(CBr)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H5BrF3NO.BrH/c9-3-6(14)5-1-2-7(13-4-5)8(10,11)12;/h1-2,4H,3H2;1H
InChIKeyCDCWPXKKOPQBFC-UHFFFAOYSA-N
XLogP3.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.94
LogP ≤ 53.26
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;hydrobromide?
The IUPAC name of 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide (CID 131636933) is 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide is Br.O=C(CBr)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide?
The InChIKey is CDCWPXKKOPQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO.BrH/c9-3-6(14)5-1-2-7(13-4-5)8(10,11)12;/h1-2,4H,3H2;1H.
What are the key properties of 2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide?
2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide has a molecular weight of 348.94 g/mol, XLogP of 3.26, 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;hydrobromide is sourced from PubChem (CID 131636933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).