2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone

C8H4Br2F3NO — CID 133080839

IUPAC2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(CBr)c1ncc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H4Br2F3NO/c9-2-6(15)7-5(10)1-4(3-14-7)8(11,12)13/h1,3H,2H2
InChIKeySBFKTTIXJJDEQM-UHFFFAOYSA-N
MW346.93 g/mol
LogP3.44
Rot. Bonds2

About 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone

2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 133080839) has the molecular formula C8H4Br2F3NO and a molecular weight of 346.93 g/mol. Its IUPAC name is 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID133080839
Molecular FormulaC8H4Br2F3NO
Molecular Weight346.93 g/mol
Exact Mass344.86
IUPAC Name2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(CBr)c1ncc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H4Br2F3NO/c9-2-6(15)7-5(10)1-4(3-14-7)8(11,12)13/h1,3H,2H2
InChIKeySBFKTTIXJJDEQM-UHFFFAOYSA-N
XLogP3.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.93
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 46311089
2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone
CID 159268309
3-bromo-N-ethyl-N-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 163894256
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 66545196
1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 133058439
3-bromo-5-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid
CID 169285876
2-bromo-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]ethanone
CID 87686993
3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 130098534
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 133080839) is 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone is O=C(CBr)c1ncc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is SBFKTTIXJJDEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2F3NO/c9-2-6(15)7-5(10)1-4(3-14-7)8(11,12)13/h1,3H,2H2.
What are the key properties of 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 346.93 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 133080839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).