2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid

C9H5Cl2F4NO2 — CID 165455753

IUPAC2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)Cl)nc(C(F)(F)Cl)c1C(=O)O
InChIInChI=1S/C9H5Cl2F4NO2/c1-3-2-4(8(10,12)13)16-6(9(11,14)15)5(3)7(17)18/h2H,1H3,(H,17,18)
InChIKeyDZYJEDOCGNWCTB-UHFFFAOYSA-N
MW306.04 g/mol
LogP3.66
Rot. Bonds3

About 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid

2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid (PubChem CID 165455753) has the molecular formula C9H5Cl2F4NO2 and a molecular weight of 306.04 g/mol. Its IUPAC name is 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid
PubChem CID165455753
Molecular FormulaC9H5Cl2F4NO2
Molecular Weight306.04 g/mol
Exact Mass304.96
IUPAC Name2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)Cl)nc(C(F)(F)Cl)c1C(=O)O
InChIInChI=1S/C9H5Cl2F4NO2/c1-3-2-4(8(10,12)13)16-6(9(11,14)15)5(3)7(17)18/h2H,1H3,(H,17,18)
InChIKeyDZYJEDOCGNWCTB-UHFFFAOYSA-N
XLogP3.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.04
LogP ≤ 53.66
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 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid?
The IUPAC name of 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid (CID 165455753) is 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid is Cc1cc(C(F)(F)Cl)nc(C(F)(F)Cl)c1C(=O)O.
What is the InChIKey of 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid?
The InChIKey is DZYJEDOCGNWCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F4NO2/c1-3-2-4(8(10,12)13)16-6(9(11,14)15)5(3)7(17)18/h2H,1H3,(H,17,18).
What are the key properties of 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid?
2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid has a molecular weight of 306.04 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[chloro(difluoro)methyl]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 165455753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).