4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine

C18H22Br2F2N2 — CID 167707732

IUPAC4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine
SMILESCc1cc(Br)c(F)c(C(C)C)n1.Cc1ncc(C(C)C)c(Br)c1F
InChIInChI=1S/2C9H11BrFN/c1-5(2)7-4-12-6(3)9(11)8(7)10;1-5(2)9-8(11)7(10)4-6(3)12-9/h2*4-5H,1-3H3
InChIKeyZIXVUEFFMXYSTI-UHFFFAOYSA-N
MW464.19 g/mol
LogP6.83
Rot. Bonds2

About 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine

4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine (PubChem CID 167707732) has the molecular formula C18H22Br2F2N2 and a molecular weight of 464.19 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine
PubChem CID167707732
Molecular FormulaC18H22Br2F2N2
Molecular Weight464.19 g/mol
Exact Mass462.01
IUPAC Name4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine
SMILESCc1cc(Br)c(F)c(C(C)C)n1.Cc1ncc(C(C)C)c(Br)c1F
InChIInChI=1S/2C9H11BrFN/c1-5(2)7-4-12-6(3)9(11)8(7)10;1-5(2)9-8(11)7(10)4-6(3)12-9/h2*4-5H,1-3H3
InChIKeyZIXVUEFFMXYSTI-UHFFFAOYSA-N
XLogP6.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.19
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine?
The IUPAC name of 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine (CID 167707732) is 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine.
What is the SMILES notation for 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine?
The canonical SMILES for 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine is Cc1cc(Br)c(F)c(C(C)C)n1.Cc1ncc(C(C)C)c(Br)c1F.
What is the InChIKey of 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine?
The InChIKey is ZIXVUEFFMXYSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11BrFN/c1-5(2)7-4-12-6(3)9(11)8(7)10;1-5(2)9-8(11)7(10)4-6(3)12-9/h2*4-5H,1-3H3.
What are the key properties of 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine?
4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine has a molecular weight of 464.19 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-2-methyl-5-propan-2-ylpyridine;4-bromo-3-fluoro-6-methyl-2-propan-2-ylpyridine is sourced from PubChem (CID 167707732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).