4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride

C7H2BrClF3NO3 — CID 118811675

IUPAC4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1c[nH]c(=O)c(OC(F)(F)F)c1Br
InChIInChI=1S/C7H2BrClF3NO3/c8-3-2(5(9)14)1-13-6(15)4(3)16-7(10,11)12/h1H,(H,13,15)
InChIKeyZHWXSQZDDFPWIZ-UHFFFAOYSA-N
MW320.45 g/mol
LogP2.41
Rot. Bonds2

About 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride

4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride (PubChem CID 118811675) has the molecular formula C7H2BrClF3NO3 and a molecular weight of 320.45 g/mol. Its IUPAC name is 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride
PubChem CID118811675
Molecular FormulaC7H2BrClF3NO3
Molecular Weight320.45 g/mol
Exact Mass318.89
IUPAC Name4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1c[nH]c(=O)c(OC(F)(F)F)c1Br
InChIInChI=1S/C7H2BrClF3NO3/c8-3-2(5(9)14)1-13-6(15)4(3)16-7(10,11)12/h1H,(H,13,15)
InChIKeyZHWXSQZDDFPWIZ-UHFFFAOYSA-N
XLogP2.41
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride?
The IUPAC name of 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride (CID 118811675) is 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride.
What is the SMILES notation for 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride?
The canonical SMILES for 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride is O=C(Cl)c1c[nH]c(=O)c(OC(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride?
The InChIKey is ZHWXSQZDDFPWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClF3NO3/c8-3-2(5(9)14)1-13-6(15)4(3)16-7(10,11)12/h1H,(H,13,15).
What are the key properties of 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride?
4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride has a molecular weight of 320.45 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride is sourced from PubChem (CID 118811675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).