3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene

C10H3BrF9IS — CID 86071145

IUPAC3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C(I)c1cscc1Br
InChIInChI=1S/C10H3BrF9IS/c11-5-3-22-2-4(5)6(21)1-7(12,13)8(14,15)9(16,17)10(18,19)20/h1-3H
InChIKeyIUIICJFUVSSJSG-UHFFFAOYSA-N
MW532.99 g/mol
LogP6.75
Rot. Bonds4

About 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene

3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene (PubChem CID 86071145) has the molecular formula C10H3BrF9IS and a molecular weight of 532.99 g/mol. Its IUPAC name is 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene.

Molecular Properties

Compound Name3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene
PubChem CID86071145
Molecular FormulaC10H3BrF9IS
Molecular Weight532.99 g/mol
Exact Mass531.80
IUPAC Name3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C(I)c1cscc1Br
InChIInChI=1S/C10H3BrF9IS/c11-5-3-22-2-4(5)6(21)1-7(12,13)8(14,15)9(16,17)10(18,19)20/h1-3H
InChIKeyIUIICJFUVSSJSG-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene?
The IUPAC name of 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene (CID 86071145) is 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene.
What is the SMILES notation for 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene?
The canonical SMILES for 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C(I)c1cscc1Br.
What is the InChIKey of 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene?
The InChIKey is IUIICJFUVSSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrF9IS/c11-5-3-22-2-4(5)6(21)1-7(12,13)8(14,15)9(16,17)10(18,19)20/h1-3H.
What are the key properties of 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene?
3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene has a molecular weight of 532.99 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluoro-1-iodohex-1-enyl)thiophene is sourced from PubChem (CID 86071145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).