6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride

C7H3ClF3NO2 — CID 87455847

IUPAC6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1c[nH]c(=O)cc1C(F)(F)F
InChIInChI=1S/C7H3ClF3NO2/c8-6(14)3-2-12-5(13)1-4(3)7(9,10)11/h1-2H,(H,12,13)
InChIKeyFKJUICCFIQVHAI-UHFFFAOYSA-N
MW225.55 g/mol
LogP1.77
Rot. Bonds1

About 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride

6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride (PubChem CID 87455847) has the molecular formula C7H3ClF3NO2 and a molecular weight of 225.55 g/mol. Its IUPAC name is 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride
PubChem CID87455847
Molecular FormulaC7H3ClF3NO2
Molecular Weight225.55 g/mol
Exact Mass224.98
IUPAC Name6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1c[nH]c(=O)cc1C(F)(F)F
InChIInChI=1S/C7H3ClF3NO2/c8-6(14)3-2-12-5(13)1-4(3)7(9,10)11/h1-2H,(H,12,13)
InChIKeyFKJUICCFIQVHAI-UHFFFAOYSA-N
XLogP1.77
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride?
The IUPAC name of 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride (CID 87455847) is 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride.
What is the SMILES notation for 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride?
The canonical SMILES for 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride is O=C(Cl)c1c[nH]c(=O)cc1C(F)(F)F.
What is the InChIKey of 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride?
The InChIKey is FKJUICCFIQVHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO2/c8-6(14)3-2-12-5(13)1-4(3)7(9,10)11/h1-2H,(H,12,13).
What are the key properties of 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride?
6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride has a molecular weight of 225.55 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride is sourced from PubChem (CID 87455847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).