3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride

C8H5ClF3NO3 — CID 118799320

IUPAC3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride
SMILESCc1c(C(=O)Cl)[nH]c(OC(F)(F)F)cc1=O
InChIInChI=1S/C8H5ClF3NO3/c1-3-4(14)2-5(16-8(10,11)12)13-6(3)7(9)15/h2H,1H3,(H,13,14)
InChIKeyNXLCRWMYOYGOHP-UHFFFAOYSA-N
MW255.58 g/mol
LogP1.96
Rot. Bonds2

About 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride

3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride (PubChem CID 118799320) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride.

Molecular Properties

Compound Name3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride
PubChem CID118799320
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride
SMILESCc1c(C(=O)Cl)[nH]c(OC(F)(F)F)cc1=O
InChIInChI=1S/C8H5ClF3NO3/c1-3-4(14)2-5(16-8(10,11)12)13-6(3)7(9)15/h2H,1H3,(H,13,14)
InChIKeyNXLCRWMYOYGOHP-UHFFFAOYSA-N
XLogP1.96
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride
CID 118799305
2-(Chloromethyl)-3-(difluoromethyl)-4-hydroxy-6-methoxypyridine
CID 118804488
3-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-1H-pyridin-4-one
CID 118810447
2-(Difluoromethyl)-4-hydroxy-3-methylpyridine-6-carbonyl chloride
CID 118815287
4-Hydroxy-2-methyl-6-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 118816098
2-(Difluoromethyl)-4-hydroxy-6-methoxypyridine-3-carbonyl chloride
CID 118832263
6-chloro-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonyl chloride
CID 130072791
6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonyl chloride
CID 130072804
5-(difluoromethyl)-6-fluoro-4-oxo-1H-pyridine-2-carbonyl chloride
CID 130079738
3-(difluoromethyl)-6-fluoro-4-oxo-1H-pyridine-2-carbonyl chloride
CID 130079763
6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one
CID 130083286
6-(difluoromethyl)-3-methyl-4-oxo-1H-pyridine-2-carbonyl chloride
CID 130084051

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride?
The IUPAC name of 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride (CID 118799320) is 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride.
What is the SMILES notation for 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride?
The canonical SMILES for 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride is Cc1c(C(=O)Cl)[nH]c(OC(F)(F)F)cc1=O.
What is the InChIKey of 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride?
The InChIKey is NXLCRWMYOYGOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c1-3-4(14)2-5(16-8(10,11)12)13-6(3)7(9)15/h2H,1H3,(H,13,14).
What are the key properties of 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride?
3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride has a molecular weight of 255.58 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonyl chloride is sourced from PubChem (CID 118799320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).