6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid

C11H12ClF2NO2 — CID 165455754

IUPAC6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)Cl)nc(C(C)C)c1C(=O)O
InChIInChI=1S/C11H12ClF2NO2/c1-5(2)9-8(10(16)17)6(3)4-7(15-9)11(12,13)14/h4-5H,1-3H3,(H,16,17)
InChIKeyWZQNGJDOWSMPSW-UHFFFAOYSA-N
MW263.67 g/mol
LogP3.50
Rot. Bonds3

About 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid

6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 165455754) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid
PubChem CID165455754
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Name6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCc1cc(C(F)(F)Cl)nc(C(C)C)c1C(=O)O
InChIInChI=1S/C11H12ClF2NO2/c1-5(2)9-8(10(16)17)6(3)4-7(15-9)11(12,13)14/h4-5H,1-3H3,(H,16,17)
InChIKeyWZQNGJDOWSMPSW-UHFFFAOYSA-N
XLogP3.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 53.50
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-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid (CID 165455754) is 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid is Cc1cc(C(F)(F)Cl)nc(C(C)C)c1C(=O)O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is WZQNGJDOWSMPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO2/c1-5(2)9-8(10(16)17)6(3)4-7(15-9)11(12,13)14/h4-5H,1-3H3,(H,16,17).
What are the key properties of 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 263.67 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-methyl-2-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 165455754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).