6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid

C12H15F2NO2 — CID 165461599

IUPAC6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid
SMILESCCCC(F)(F)c1cc(C)c(C(=O)O)c(C)n1
InChIInChI=1S/C12H15F2NO2/c1-4-5-12(13,14)9-6-7(2)10(11(16)17)8(3)15-9/h6H,4-5H2,1-3H3,(H,16,17)
InChIKeyAOIXSALTVKHLTL-UHFFFAOYSA-N
MW243.25 g/mol
LogP3.29
Rot. Bonds4

About 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid

6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 165461599) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID165461599
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid
SMILESCCCC(F)(F)c1cc(C)c(C(=O)O)c(C)n1
InChIInChI=1S/C12H15F2NO2/c1-4-5-12(13,14)9-6-7(2)10(11(16)17)8(3)15-9/h6H,4-5H2,1-3H3,(H,16,17)
InChIKeyAOIXSALTVKHLTL-UHFFFAOYSA-N
XLogP3.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid (CID 165461599) is 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid is CCCC(F)(F)c1cc(C)c(C(=O)O)c(C)n1.
What is the InChIKey of 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is AOIXSALTVKHLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-4-5-12(13,14)9-6-7(2)10(11(16)17)8(3)15-9/h6H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid?
6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 243.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 165461599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).