6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid

C10H8BrF4NO2 — CID 165455689

IUPAC6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid
SMILESCc1c(C(F)(F)Br)nc(C(F)F)c(C(=O)O)c1C
InChIInChI=1S/C10H8BrF4NO2/c1-3-4(2)7(10(11,14)15)16-6(8(12)13)5(3)9(17)18/h8H,1-2H3,(H,17,18)
InChIKeyNOAIYWYNGXZIGU-UHFFFAOYSA-N
MW330.08 g/mol
LogP3.78
Rot. Bonds3

About 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid

6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid (PubChem CID 165455689) has the molecular formula C10H8BrF4NO2 and a molecular weight of 330.08 g/mol. Its IUPAC name is 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid
PubChem CID165455689
Molecular FormulaC10H8BrF4NO2
Molecular Weight330.08 g/mol
Exact Mass328.97
IUPAC Name6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid
SMILESCc1c(C(F)(F)Br)nc(C(F)F)c(C(=O)O)c1C
InChIInChI=1S/C10H8BrF4NO2/c1-3-4(2)7(10(11,14)15)16-6(8(12)13)5(3)9(17)18/h8H,1-2H3,(H,17,18)
InChIKeyNOAIYWYNGXZIGU-UHFFFAOYSA-N
XLogP3.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 53.78
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 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid (CID 165455689) is 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid is Cc1c(C(F)(F)Br)nc(C(F)F)c(C(=O)O)c1C.
What is the InChIKey of 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid?
The InChIKey is NOAIYWYNGXZIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF4NO2/c1-3-4(2)7(10(11,14)15)16-6(8(12)13)5(3)9(17)18/h8H,1-2H3,(H,17,18).
What are the key properties of 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid?
6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid has a molecular weight of 330.08 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 165455689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).