1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid

C16H17F2NO2 — CID 66971196

IUPAC1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid
SMILESCC(C)(C)N1C=CC(c2ccc(F)cc2F)=C(C(=O)O)C1
InChIInChI=1S/C16H17F2NO2/c1-16(2,3)19-7-6-11(13(9-19)15(20)21)12-5-4-10(17)8-14(12)18/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyZLHIZRUQNPHUBS-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.43
Rot. Bonds2

About 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid

1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid (PubChem CID 66971196) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid
PubChem CID66971196
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Name1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid
SMILESCC(C)(C)N1C=CC(c2ccc(F)cc2F)=C(C(=O)O)C1
InChIInChI=1S/C16H17F2NO2/c1-16(2,3)19-7-6-11(13(9-19)15(20)21)12-5-4-10(17)8-14(12)18/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyZLHIZRUQNPHUBS-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid (CID 66971196) is 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid is CC(C)(C)N1C=CC(c2ccc(F)cc2F)=C(C(=O)O)C1.
What is the InChIKey of 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is ZLHIZRUQNPHUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-16(2,3)19-7-6-11(13(9-19)15(20)21)12-5-4-10(17)8-14(12)18/h4-8H,9H2,1-3H3,(H,20,21).
What are the key properties of 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid?
1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,4-difluorophenyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 66971196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).