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

C12H3Br2F5S — CID 45140625

IUPAC2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene
SMILESFc1c(F)c(F)c(/C=C/c2cc(Br)sc2Br)c(F)c1F
InChIInChI=1S/C12H3Br2F5S/c13-6-3-4(12(14)20-6)1-2-5-7(15)9(17)11(19)10(18)8(5)16/h1-3H/b2-1+
InChIKeyVYFTWARFCVXWLB-OWOJBTEDSA-N
MW434.02 g/mol
LogP6.14
Rot. Bonds2

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

2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene (PubChem CID 45140625) has the molecular formula C12H3Br2F5S and a molecular weight of 434.02 g/mol. Its IUPAC name is 2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene
PubChem CID45140625
Molecular FormulaC12H3Br2F5S
Molecular Weight434.02 g/mol
Exact Mass431.82
IUPAC Name2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene
SMILESFc1c(F)c(F)c(/C=C/c2cc(Br)sc2Br)c(F)c1F
InChIInChI=1S/C12H3Br2F5S/c13-6-3-4(12(14)20-6)1-2-5-7(15)9(17)11(19)10(18)8(5)16/h1-3H/b2-1+
InChIKeyVYFTWARFCVXWLB-OWOJBTEDSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.02
LogP ≤ 56.14
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-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene (CID 45140625) is 2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene is Fc1c(F)c(F)c(/C=C/c2cc(Br)sc2Br)c(F)c1F.
What is the InChIKey of 2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene?
The InChIKey is VYFTWARFCVXWLB-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H3Br2F5S/c13-6-3-4(12(14)20-6)1-2-5-7(15)9(17)11(19)10(18)8(5)16/h1-3H/b2-1+.
What are the key properties of 2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene?
2,5-dibromo-3-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene has a molecular weight of 434.02 g/mol, XLogP of 6.14, 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-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]thiophene is sourced from PubChem (CID 45140625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).