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

C8H5BrF3NO — CID 133058439

IUPAC1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)cnc1Br
InChIInChI=1S/C8H5BrF3NO/c1-4(14)6-2-5(8(10,11)12)3-13-7(6)9/h2-3H,1H3
InChIKeyIOLSIFPKLSKTAT-UHFFFAOYSA-N
MW268.03 g/mol
LogP3.07
Rot. Bonds1

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

1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 133058439) has the molecular formula C8H5BrF3NO and a molecular weight of 268.03 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID133058439
Molecular FormulaC8H5BrF3NO
Molecular Weight268.03 g/mol
Exact Mass266.95
IUPAC Name1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)cnc1Br
InChIInChI=1S/C8H5BrF3NO/c1-4(14)6-2-5(8(10,11)12)3-13-7(6)9/h2-3H,1H3
InChIKeyIOLSIFPKLSKTAT-UHFFFAOYSA-N
XLogP3.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.03
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53423580
1-(2-bromo-5-iodo-3-pyridinyl)ethanone
CID 133060718
2-bromo-3-chloro-5-(trifluoromethyl)pyridine
CID 2736237
2,5-bis(trifluoromethyl)pyridine-3-carboxylic acid
CID 119013467
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
1-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 117478322
methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 46311089
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
ethyl 2-bromo-5-(tribromomethyl)pyridine-3-carboxylate
CID 12919744
1-[2-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131296470
1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 171027246
1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 171021413

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone (CID 133058439) is 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone is CC(=O)c1cc(C(F)(F)F)cnc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is IOLSIFPKLSKTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO/c1-4(14)6-2-5(8(10,11)12)3-13-7(6)9/h2-3H,1H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone?
1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 268.03 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 133058439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).