2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine

C13H7BrF9N — CID 10873632

IUPAC2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine
SMILESCCCC#Cc1nc(Br)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c1F
InChIInChI=1S/C13H7BrF9N/c1-2-3-4-5-6-8(15)7(9(16)10(14)24-6)11(17,12(18,19)20)13(21,22)23/h2-3H2,1H3
InChIKeyJGNLXQIXHFAHIJ-UHFFFAOYSA-N
MW428.09 g/mol
LogP5.56
Rot. Bonds2

About 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine

2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine (PubChem CID 10873632) has the molecular formula C13H7BrF9N and a molecular weight of 428.09 g/mol. Its IUPAC name is 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine.

Molecular Properties

Compound Name2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine
PubChem CID10873632
Molecular FormulaC13H7BrF9N
Molecular Weight428.09 g/mol
Exact Mass426.96
IUPAC Name2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine
SMILESCCCC#Cc1nc(Br)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c1F
InChIInChI=1S/C13H7BrF9N/c1-2-3-4-5-6-8(15)7(9(16)10(14)24-6)11(17,12(18,19)20)13(21,22)23/h2-3H2,1H3
InChIKeyJGNLXQIXHFAHIJ-UHFFFAOYSA-N
XLogP5.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.09
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine?
The IUPAC name of 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine (CID 10873632) is 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine.
What is the SMILES notation for 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine?
The canonical SMILES for 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine is CCCC#Cc1nc(Br)c(F)c(C(F)(C(F)(F)F)C(F)(F)F)c1F.
What is the InChIKey of 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine?
The InChIKey is JGNLXQIXHFAHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF9N/c1-2-3-4-5-6-8(15)7(9(16)10(14)24-6)11(17,12(18,19)20)13(21,22)23/h2-3H2,1H3.
What are the key properties of 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine?
2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine has a molecular weight of 428.09 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5-difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-pent-1-ynylpyridine is sourced from PubChem (CID 10873632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).