3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene

C8H2BrF9S — CID 89163196

IUPAC3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cscc1Br
InChIInChI=1S/C8H2BrF9S/c9-4-2-19-1-3(4)5(10,11)6(12,13)7(14,15)8(16,17)18/h1-2H
InChIKeyPSJOKKMPPCRFSQ-UHFFFAOYSA-N
MW381.06 g/mol
LogP5.44
Rot. Bonds3

About 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene

3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene (PubChem CID 89163196) has the molecular formula C8H2BrF9S and a molecular weight of 381.06 g/mol. Its IUPAC name is 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene.

Molecular Properties

Compound Name3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene
PubChem CID89163196
Molecular FormulaC8H2BrF9S
Molecular Weight381.06 g/mol
Exact Mass379.89
IUPAC Name3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cscc1Br
InChIInChI=1S/C8H2BrF9S/c9-4-2-19-1-3(4)5(10,11)6(12,13)7(14,15)8(16,17)18/h1-2H
InChIKeyPSJOKKMPPCRFSQ-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.06
LogP ≤ 55.44
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 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene?
The IUPAC name of 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene (CID 89163196) is 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene.
What is the SMILES notation for 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene?
The canonical SMILES for 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cscc1Br.
What is the InChIKey of 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene?
The InChIKey is PSJOKKMPPCRFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF9S/c9-4-2-19-1-3(4)5(10,11)6(12,13)7(14,15)8(16,17)18/h1-2H.
What are the key properties of 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene?
3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene has a molecular weight of 381.06 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)thiophene is sourced from PubChem (CID 89163196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).