1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone

C16H4BrF15O3S2 — CID 21093216

IUPAC1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone
SMILESO=C(c1ccc(-c2ccc(Br)s2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H4BrF15O3S2/c17-8-4-3-6(37-8)5-1-2-7(36-5)9(33)10(18,19)34-15(29,30)16(31,32)35-14(27,28)12(22,23)11(20,21)13(24,25)26/h1-4H
InChIKeyRWROGDBJIBAZLR-UHFFFAOYSA-N
MW673.21 g/mol
LogP8.66
Rot. Bonds10

About 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone

1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone (PubChem CID 21093216) has the molecular formula C16H4BrF15O3S2 and a molecular weight of 673.21 g/mol. Its IUPAC name is 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone.

Molecular Properties

Compound Name1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone
PubChem CID21093216
Molecular FormulaC16H4BrF15O3S2
Molecular Weight673.21 g/mol
Exact Mass671.85
IUPAC Name1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone
SMILESO=C(c1ccc(-c2ccc(Br)s2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H4BrF15O3S2/c17-8-4-3-6(37-8)5-1-2-7(36-5)9(33)10(18,19)34-15(29,30)16(31,32)35-14(27,28)12(22,23)11(20,21)13(24,25)26/h1-4H
InChIKeyRWROGDBJIBAZLR-UHFFFAOYSA-N
XLogP8.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.21
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone?
The IUPAC name of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone (CID 21093216) is 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone.
What is the SMILES notation for 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone?
The canonical SMILES for 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone is O=C(c1ccc(-c2ccc(Br)s2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone?
The InChIKey is RWROGDBJIBAZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4BrF15O3S2/c17-8-4-3-6(37-8)5-1-2-7(36-5)9(33)10(18,19)34-15(29,30)16(31,32)35-14(27,28)12(22,23)11(20,21)13(24,25)26/h1-4H.
What are the key properties of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone?
1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone has a molecular weight of 673.21 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone is sourced from PubChem (CID 21093216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).