1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene

C12H15BrF2SSe — CID 162352994

IUPAC1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(SCC[Se]C(F)(F)Br)cc1
InChIInChI=1S/C12H15BrF2SSe/c1-9(2)10-3-5-11(6-4-10)16-7-8-17-12(13,14)15/h3-6,9H,7-8H2,1-2H3
InChIKeyWRWDWQWFMVGEDE-UHFFFAOYSA-N
MW388.18 g/mol
LogP4.97
Rot. Bonds6

About 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene

1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene (PubChem CID 162352994) has the molecular formula C12H15BrF2SSe and a molecular weight of 388.18 g/mol. Its IUPAC name is 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene
PubChem CID162352994
Molecular FormulaC12H15BrF2SSe
Molecular Weight388.18 g/mol
Exact Mass387.92
IUPAC Name1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(SCC[Se]C(F)(F)Br)cc1
InChIInChI=1S/C12H15BrF2SSe/c1-9(2)10-3-5-11(6-4-10)16-7-8-17-12(13,14)15/h3-6,9H,7-8H2,1-2H3
InChIKeyWRWDWQWFMVGEDE-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene (CID 162352994) is 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene is CC(C)c1ccc(SCC[Se]C(F)(F)Br)cc1.
What is the InChIKey of 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene?
The InChIKey is WRWDWQWFMVGEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2SSe/c1-9(2)10-3-5-11(6-4-10)16-7-8-17-12(13,14)15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene?
1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene has a molecular weight of 388.18 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 162352994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).