2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene

C14H4BrF13S2 — CID 11203820

IUPAC2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2ccc(Br)s2)s1
InChIInChI=1S/C14H4BrF13S2/c15-8-4-2-6(30-8)5-1-3-7(29-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H
InChIKeyVOBUCWYYRVENGT-UHFFFAOYSA-N
MW563.20 g/mol
LogP8.43
Rot. Bonds6

About 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene

2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene (PubChem CID 11203820) has the molecular formula C14H4BrF13S2 and a molecular weight of 563.20 g/mol. Its IUPAC name is 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene
PubChem CID11203820
Molecular FormulaC14H4BrF13S2
Molecular Weight563.20 g/mol
Exact Mass561.87
IUPAC Name2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2ccc(Br)s2)s1
InChIInChI=1S/C14H4BrF13S2/c15-8-4-2-6(30-8)5-1-3-7(29-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H
InChIKeyVOBUCWYYRVENGT-UHFFFAOYSA-N
XLogP8.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.20
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene?
The IUPAC name of 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene (CID 11203820) is 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2ccc(Br)s2)s1.
What is the InChIKey of 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene?
The InChIKey is VOBUCWYYRVENGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4BrF13S2/c15-8-4-2-6(30-8)5-1-3-7(29-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-4H.
What are the key properties of 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene?
2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene has a molecular weight of 563.20 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 11203820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).