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

C8H5ClF3NO3 — CID 118816098

IUPAC2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride
SMILESCc1[nH]c(OC(F)(F)F)cc(=O)c1C(=O)Cl
InChIInChI=1S/C8H5ClF3NO3/c1-3-6(7(9)15)4(14)2-5(13-3)16-8(10,11)12/h2H,1H3,(H,13,14)
InChIKeyPUUOBAPZRXZJCU-UHFFFAOYSA-N
MW255.58 g/mol
LogP1.96
Rot. Bonds2

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

2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride (PubChem CID 118816098) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride
PubChem CID118816098
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride
SMILESCc1[nH]c(OC(F)(F)F)cc(=O)c1C(=O)Cl
InChIInChI=1S/C8H5ClF3NO3/c1-3-6(7(9)15)4(14)2-5(13-3)16-8(10,11)12/h2H,1H3,(H,13,14)
InChIKeyPUUOBAPZRXZJCU-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
4-Hydroxy-3-methyl-6-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 118799320
2-(Difluoromethyl)-6-fluoro-4-hydroxypyridine-3-carbonyl chloride
CID 118804030
2-(Difluoromethyl)-4-hydroxy-6-methylpyridine-3-carbonyl chloride
CID 118826582
2-(Difluoromethyl)-4-hydroxy-6-methoxypyridine-3-carbonyl chloride
CID 118832263
2-chloro-6-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonyl chloride
CID 130072809
6-chloro-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonyl chloride
CID 130072810
6-(difluoromethyl)-2-fluoro-4-oxo-1H-pyridine-3-carbonyl chloride
CID 130079735
3-(chloromethyl)-2-(difluoromethyl)-6-methoxy-1H-pyridin-4-one
CID 130083291
3-(chloromethyl)-6-(difluoromethyl)-2-methoxy-1H-pyridin-4-one
CID 130083323
6-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carbonyl chloride
CID 130084052
6-amino-2-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonyl chloride
CID 130105009

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride?
The IUPAC name of 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride (CID 118816098) is 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride.
What is the SMILES notation for 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride?
The canonical SMILES for 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride is Cc1[nH]c(OC(F)(F)F)cc(=O)c1C(=O)Cl.
What is the InChIKey of 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride?
The InChIKey is PUUOBAPZRXZJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c1-3-6(7(9)15)4(14)2-5(13-3)16-8(10,11)12/h2H,1H3,(H,13,14).
What are the key properties of 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride?
2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-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 2-methyl-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carbonyl chloride is sourced from PubChem (CID 118816098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).