2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine

C21H14BrF6NO — CID 102221500

IUPAC2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
SMILESCc1cc(C)c(C2=C(c3c(C)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)nc1Br
InChIInChI=1S/C21H14BrF6NO/c1-9-8-10(2)18(22)29-17(9)16-15(19(23,24)21(27,28)20(16,25)26)14-11(3)30-13-7-5-4-6-12(13)14/h4-8H,1-3H3
InChIKeyACXNOKYNHAWJFI-UHFFFAOYSA-N
MW490.24 g/mol
LogP7.35
Rot. Bonds2

About 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine

2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine (PubChem CID 102221500) has the molecular formula C21H14BrF6NO and a molecular weight of 490.24 g/mol. Its IUPAC name is 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine.

Molecular Properties

Compound Name2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
PubChem CID102221500
Molecular FormulaC21H14BrF6NO
Molecular Weight490.24 g/mol
Exact Mass489.02
IUPAC Name2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
SMILESCc1cc(C)c(C2=C(c3c(C)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)nc1Br
InChIInChI=1S/C21H14BrF6NO/c1-9-8-10(2)18(22)29-17(9)16-15(19(23,24)21(27,28)20(16,25)26)14-11(3)30-13-7-5-4-6-12(13)14/h4-8H,1-3H3
InChIKeyACXNOKYNHAWJFI-UHFFFAOYSA-N
XLogP7.35
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.24
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine?
The IUPAC name of 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine (CID 102221500) is 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine.
What is the SMILES notation for 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine?
The canonical SMILES for 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine is Cc1cc(C)c(C2=C(c3c(C)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)nc1Br.
What is the InChIKey of 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine?
The InChIKey is ACXNOKYNHAWJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF6NO/c1-9-8-10(2)18(22)29-17(9)16-15(19(23,24)21(27,28)20(16,25)26)14-11(3)30-13-7-5-4-6-12(13)14/h4-8H,1-3H3.
What are the key properties of 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine?
2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine has a molecular weight of 490.24 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine is sourced from PubChem (CID 102221500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).