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

C8H5ClF3NO2 — CID 137376601

IUPAC1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H5ClF3NO2/c1-13-3-4(7(9)15)5(2-6(13)14)8(10,11)12/h2-3H,1H3
InChIKeyVUFFMQHZMQGLNM-UHFFFAOYSA-N
MW239.58 g/mol
LogP1.78
Rot. Bonds1

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

1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride (PubChem CID 137376601) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride
PubChem CID137376601
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride
SMILESCn1cc(C(=O)Cl)c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H5ClF3NO2/c1-13-3-4(7(9)15)5(2-6(13)14)8(10,11)12/h2-3H,1H3
InChIKeyVUFFMQHZMQGLNM-UHFFFAOYSA-N
XLogP1.78
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 51.78
H-Bond Donors ≤ 50
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 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride?
The IUPAC name of 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride (CID 137376601) is 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride.
What is the SMILES notation for 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride?
The canonical SMILES for 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride is Cn1cc(C(=O)Cl)c(C(F)(F)F)cc1=O.
What is the InChIKey of 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride?
The InChIKey is VUFFMQHZMQGLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c1-13-3-4(7(9)15)5(2-6(13)14)8(10,11)12/h2-3H,1H3.
What are the key properties of 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride?
1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride has a molecular weight of 239.58 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl chloride is sourced from PubChem (CID 137376601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).