2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid

C19H22F2N2O2 — CID 69347021

IUPAC2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid
SMILESCCC(C)c1ccccc1Nc1cc(C(=O)O)cc(CC(C)(F)F)n1
InChIInChI=1S/C19H22F2N2O2/c1-4-12(2)15-7-5-6-8-16(15)23-17-10-13(18(24)25)9-14(22-17)11-19(3,20)21/h5-10,12H,4,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyCPPRGSUCJXAFDA-UHFFFAOYSA-N
MW348.39 g/mol
LogP5.23
Rot. Bonds7

About 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid

2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid (PubChem CID 69347021) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid
PubChem CID69347021
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid
SMILESCCC(C)c1ccccc1Nc1cc(C(=O)O)cc(CC(C)(F)F)n1
InChIInChI=1S/C19H22F2N2O2/c1-4-12(2)15-7-5-6-8-16(15)23-17-10-13(18(24)25)9-14(22-17)11-19(3,20)21/h5-10,12H,4,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyCPPRGSUCJXAFDA-UHFFFAOYSA-N
XLogP5.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.39
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid (CID 69347021) is 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid is CCC(C)c1ccccc1Nc1cc(C(=O)O)cc(CC(C)(F)F)n1.
What is the InChIKey of 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid?
The InChIKey is CPPRGSUCJXAFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c1-4-12(2)15-7-5-6-8-16(15)23-17-10-13(18(24)25)9-14(22-17)11-19(3,20)21/h5-10,12H,4,11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid?
2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid has a molecular weight of 348.39 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylanilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 69347021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).