3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid

C10H11BrFNO2 — CID 89499079

IUPAC3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(F)nc(C(=O)O)c1Br
InChIInChI=1S/C10H11BrFNO2/c1-10(2,3)5-4-6(12)13-8(7(5)11)9(14)15/h4H,1-3H3,(H,14,15)
InChIKeyNKTKZUZCHCOZBW-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.98
Rot. Bonds1

About 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid

3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid (PubChem CID 89499079) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid
PubChem CID89499079
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc(F)nc(C(=O)O)c1Br
InChIInChI=1S/C10H11BrFNO2/c1-10(2,3)5-4-6(12)13-8(7(5)11)9(14)15/h4H,1-3H3,(H,14,15)
InChIKeyNKTKZUZCHCOZBW-UHFFFAOYSA-N
XLogP2.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-tert-butylpyridine-2-carboxylic acid
CID 84729396
3-bromo-6-fluoro-2-methylpyridine-4-carboxylic acid
CID 164893881
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
3,6-dibromo-4-methylpyridine-2-carboxylic acid
CID 104546717
3-bromo-6-(difluoromethyl)-4-methylpyridine-2-carboxylic acid
CID 130069428
3-(difluoromethyl)-4,6-difluoropyridine-2-carboxylic acid
CID 118823505
4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 62875969
CID 101190839
CID 101190839
2-bromo-1,3,5-tritert-butyl-4-fluorobenzene
CID 71355768
2,6-difluoropyrimidine-4-carboxylic acid;hydrochloride
CID 70594117
2-bromo-5-(3-chloro-5-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 106510196
2-bromo-4-tert-butyl-6-fluorobenzoic acid
CID 122603855

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid?
The IUPAC name of 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid (CID 89499079) is 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid is CC(C)(C)c1cc(F)nc(C(=O)O)c1Br.
What is the InChIKey of 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid?
The InChIKey is NKTKZUZCHCOZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-10(2,3)5-4-6(12)13-8(7(5)11)9(14)15/h4H,1-3H3,(H,14,15).
What are the key properties of 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid?
3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid has a molecular weight of 276.11 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-6-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 89499079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).