1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene

C8H3Br2F5S — CID 91360120

IUPAC1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)Sc1cc(Br)cc(Br)c1
InChIInChI=1S/C8H3Br2F5S/c9-4-1-5(10)3-6(2-4)16-8(14,15)7(11,12)13/h1-3H
InChIKeyJAAHNPLMBNDRKN-UHFFFAOYSA-N
MW385.98 g/mol
LogP5.46
Rot. Bonds2

About 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene

1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene (PubChem CID 91360120) has the molecular formula C8H3Br2F5S and a molecular weight of 385.98 g/mol. Its IUPAC name is 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene
PubChem CID91360120
Molecular FormulaC8H3Br2F5S
Molecular Weight385.98 g/mol
Exact Mass383.82
IUPAC Name1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)Sc1cc(Br)cc(Br)c1
InChIInChI=1S/C8H3Br2F5S/c9-4-1-5(10)3-6(2-4)16-8(14,15)7(11,12)13/h1-3H
InChIKeyJAAHNPLMBNDRKN-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.98
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene?
The IUPAC name of 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene (CID 91360120) is 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene.
What is the SMILES notation for 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene?
The canonical SMILES for 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene is FC(F)(F)C(F)(F)Sc1cc(Br)cc(Br)c1.
What is the InChIKey of 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene?
The InChIKey is JAAHNPLMBNDRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2F5S/c9-4-1-5(10)3-6(2-4)16-8(14,15)7(11,12)13/h1-3H.
What are the key properties of 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene?
1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene has a molecular weight of 385.98 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene is sourced from PubChem (CID 91360120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).