1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene

C16H6Br2F10S — CID 173059734

IUPAC1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
SMILESFc1ccccc1-c1c(Br)cc(Br)cc1SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6Br2F10S/c17-7-5-9(18)12(8-3-1-2-4-10(8)19)11(6-7)29-16(27,28)14(22,23)13(20,21)15(24,25)26/h1-6H
InChIKeyJKFLGNMYIWDTNP-UHFFFAOYSA-N
MW580.08 g/mol
LogP8.54
Rot. Bonds5

About 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene

1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene (PubChem CID 173059734) has the molecular formula C16H6Br2F10S and a molecular weight of 580.08 g/mol. Its IUPAC name is 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
PubChem CID173059734
Molecular FormulaC16H6Br2F10S
Molecular Weight580.08 g/mol
Exact Mass577.84
IUPAC Name1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
SMILESFc1ccccc1-c1c(Br)cc(Br)cc1SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6Br2F10S/c17-7-5-9(18)12(8-3-1-2-4-10(8)19)11(6-7)29-16(27,28)14(22,23)13(20,21)15(24,25)26/h1-6H
InChIKeyJKFLGNMYIWDTNP-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 58.54
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 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene?
The IUPAC name of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene (CID 173059734) is 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene is Fc1ccccc1-c1c(Br)cc(Br)cc1SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene?
The InChIKey is JKFLGNMYIWDTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2F10S/c17-7-5-9(18)12(8-3-1-2-4-10(8)19)11(6-7)29-16(27,28)14(22,23)13(20,21)15(24,25)26/h1-6H.
What are the key properties of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene?
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene has a molecular weight of 580.08 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene is sourced from PubChem (CID 173059734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).