2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene

C11H7Br2F9S — CID 22286941

IUPAC2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCc1cc(Br)sc1Br
InChIInChI=1S/C11H7Br2F9S/c12-6-4-5(7(13)23-6)2-1-3-8(14,15)9(16,17)10(18,19)11(20,21)22/h4H,1-3H2
InChIKeyZBMYAKKNHZPEJE-UHFFFAOYSA-N
MW502.03 g/mol
LogP7.06
Rot. Bonds6

About 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene

2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene (PubChem CID 22286941) has the molecular formula C11H7Br2F9S and a molecular weight of 502.03 g/mol. Its IUPAC name is 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene
PubChem CID22286941
Molecular FormulaC11H7Br2F9S
Molecular Weight502.03 g/mol
Exact Mass499.85
IUPAC Name2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCc1cc(Br)sc1Br
InChIInChI=1S/C11H7Br2F9S/c12-6-4-5(7(13)23-6)2-1-3-8(14,15)9(16,17)10(18,19)11(20,21)22/h4H,1-3H2
InChIKeyZBMYAKKNHZPEJE-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 57.06
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 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene?
The IUPAC name of 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene (CID 22286941) is 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene.
What is the SMILES notation for 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene?
The canonical SMILES for 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCc1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene?
The InChIKey is ZBMYAKKNHZPEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2F9S/c12-6-4-5(7(13)23-6)2-1-3-8(14,15)9(16,17)10(18,19)11(20,21)22/h4H,1-3H2.
What are the key properties of 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene?
2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene has a molecular weight of 502.03 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)thiophene is sourced from PubChem (CID 22286941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).