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

C21H14BrF6NS — CID 102221499

IUPAC2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
SMILESCc1cc(C)c(C2=C(c3c(C)sc4ccccc34)C(F)(F)C(F)(F)C2(F)F)nc1Br
InChIInChI=1S/C21H14BrF6NS/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
InChIKeyYVYKUIPQYQASSI-UHFFFAOYSA-N
MW506.31 g/mol
LogP7.81
Rot. Bonds2

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

2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine (PubChem CID 102221499) has the molecular formula C21H14BrF6NS and a molecular weight of 506.31 g/mol. Its IUPAC name is 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-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-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
PubChem CID102221499
Molecular FormulaC21H14BrF6NS
Molecular Weight506.31 g/mol
Exact Mass504.99
IUPAC Name2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
SMILESCc1cc(C)c(C2=C(c3c(C)sc4ccccc34)C(F)(F)C(F)(F)C2(F)F)nc1Br
InChIInChI=1S/C21H14BrF6NS/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
InChIKeyYVYKUIPQYQASSI-UHFFFAOYSA-N
XLogP7.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.31
LogP ≤ 57.81
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'}

Analyze 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine with MolForge

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Related Compounds

3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
CID 101389196
[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane
CID 101445337
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene
CID 71652754
4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole
CID 102342594
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
CID 129295391
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
3-(2-bromophenyl)-2-methyl-1-benzothiophene
CID 147947842
3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene
CID 139643265
3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene
CID 101397460
3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
CID 102354489
2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-1-benzothiophene
CID 102212121
2-(2-methyl-1-benzothiophen-3-yl)-4-nitrosopyridine
CID 129041879

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-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-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine (CID 102221499) is 2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-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-benzothiophen-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-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine is Cc1cc(C)c(C2=C(c3c(C)sc4ccccc34)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-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine?
The InChIKey is YVYKUIPQYQASSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF6NS/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-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine?
2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine has a molecular weight of 506.31 g/mol, XLogP of 7.81, 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-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine is sourced from PubChem (CID 102221499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).