2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine

C9H11BrFN — CID 170074400

IUPAC2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine
SMILESCc1c(Br)ncc(C(C)C)c1F
InChIInChI=1S/C9H11BrFN/c1-5(2)7-4-12-9(10)6(3)8(7)11/h4-5H,1-3H3
InChIKeyPAIPJINRGJZYNH-UHFFFAOYSA-N
MW232.10 g/mol
LogP3.42
Rot. Bonds1

About 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine

2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine (PubChem CID 170074400) has the molecular formula C9H11BrFN and a molecular weight of 232.10 g/mol. Its IUPAC name is 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine.

Molecular Properties

Compound Name2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine
PubChem CID170074400
Molecular FormulaC9H11BrFN
Molecular Weight232.10 g/mol
Exact Mass231.01
IUPAC Name2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine
SMILESCc1c(Br)ncc(C(C)C)c1F
InChIInChI=1S/C9H11BrFN/c1-5(2)7-4-12-9(10)6(3)8(7)11/h4-5H,1-3H3
InChIKeyPAIPJINRGJZYNH-UHFFFAOYSA-N
XLogP3.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.10
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine?
The IUPAC name of 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine (CID 170074400) is 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine.
What is the SMILES notation for 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine?
The canonical SMILES for 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine is Cc1c(Br)ncc(C(C)C)c1F.
What is the InChIKey of 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine?
The InChIKey is PAIPJINRGJZYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN/c1-5(2)7-4-12-9(10)6(3)8(7)11/h4-5H,1-3H3.
What are the key properties of 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine?
2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine has a molecular weight of 232.10 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine is sourced from PubChem (CID 170074400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).