2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene

C12HBr2F7S — CID 91453915

IUPAC2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene
SMILESFC(=C(F)c1c(F)c(F)c(F)c(F)c1F)c1cc(Br)sc1Br
InChIInChI=1S/C12HBr2F7S/c13-3-1-2(12(14)22-3)5(15)6(16)4-7(17)9(19)11(21)10(20)8(4)18/h1H
InChIKeyBYCUOIBGUHXCNR-UHFFFAOYSA-N
MW470.00 g/mol
LogP6.73
Rot. Bonds2

About 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene

2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene (PubChem CID 91453915) has the molecular formula C12HBr2F7S and a molecular weight of 470.00 g/mol. Its IUPAC name is 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene
PubChem CID91453915
Molecular FormulaC12HBr2F7S
Molecular Weight470.00 g/mol
Exact Mass467.81
IUPAC Name2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene
SMILESFC(=C(F)c1c(F)c(F)c(F)c(F)c1F)c1cc(Br)sc1Br
InChIInChI=1S/C12HBr2F7S/c13-3-1-2(12(14)22-3)5(15)6(16)4-7(17)9(19)11(21)10(20)8(4)18/h1H
InChIKeyBYCUOIBGUHXCNR-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene (CID 91453915) is 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene is FC(=C(F)c1c(F)c(F)c(F)c(F)c1F)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene?
The InChIKey is BYCUOIBGUHXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HBr2F7S/c13-3-1-2(12(14)22-3)5(15)6(16)4-7(17)9(19)11(21)10(20)8(4)18/h1H.
What are the key properties of 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene?
2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene has a molecular weight of 470.00 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[1,2-difluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene is sourced from PubChem (CID 91453915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).