2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C9H5ClF5NO2 — CID 165455749

IUPAC2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(C(F)(F)Cl)c1C(=O)O
InChIInChI=1S/C9H5ClF5NO2/c1-3-2-4(9(13,14)15)16-6(8(10,11)12)5(3)7(17)18/h2H,1H3,(H,17,18)
InChIKeyGQYSJSRLLFZNOM-UHFFFAOYSA-N
MW289.59 g/mol
LogP3.40
Rot. Bonds2

About 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 165455749) has the molecular formula C9H5ClF5NO2 and a molecular weight of 289.59 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID165455749
Molecular FormulaC9H5ClF5NO2
Molecular Weight289.59 g/mol
Exact Mass288.99
IUPAC Name2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(C(F)(F)Cl)c1C(=O)O
InChIInChI=1S/C9H5ClF5NO2/c1-3-2-4(9(13,14)15)16-6(8(10,11)12)5(3)7(17)18/h2H,1H3,(H,17,18)
InChIKeyGQYSJSRLLFZNOM-UHFFFAOYSA-N
XLogP3.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 165455749) is 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1cc(C(F)(F)F)nc(C(F)(F)Cl)c1C(=O)O.
What is the InChIKey of 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GQYSJSRLLFZNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF5NO2/c1-3-2-4(9(13,14)15)16-6(8(10,11)12)5(3)7(17)18/h2H,1H3,(H,17,18).
What are the key properties of 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 289.59 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 165455749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).