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

C15H4BrF13O4S2 — CID 21093215

IUPAC1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone
SMILESO=C(c1ccc(-c2ccc(Br)s2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C15H4BrF13O4S2/c16-8-4-3-6(35-8)5-1-2-7(34-5)9(30)10(17,18)31-11(19,20)12(21,22)32-13(23,24)14(25,26)33-15(27,28)29/h1-4H
InChIKeyOWCXYCXDRYIAJU-UHFFFAOYSA-N
MW639.20 g/mol
LogP7.96
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-tetrafluoro-2-(trifluoromethoxy)ethoxy]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-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone (PubChem CID 21093215) has the molecular formula C15H4BrF13O4S2 and a molecular weight of 639.20 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-tetrafluoro-2-(trifluoromethoxy)ethoxy]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-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone
PubChem CID21093215
Molecular FormulaC15H4BrF13O4S2
Molecular Weight639.20 g/mol
Exact Mass637.85
IUPAC Name1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone
SMILESO=C(c1ccc(-c2ccc(Br)s2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C15H4BrF13O4S2/c16-8-4-3-6(35-8)5-1-2-7(34-5)9(30)10(17,18)31-11(19,20)12(21,22)32-13(23,24)14(25,26)33-15(27,28)29/h1-4H
InChIKeyOWCXYCXDRYIAJU-UHFFFAOYSA-N
XLogP7.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.20
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tetrafluoro-2-(trifluoromethoxy)ethoxy]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-tetrafluoro-2-(trifluoromethoxy)ethoxy]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-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone (CID 21093215) is 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]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-tetrafluoro-2-(trifluoromethoxy)ethoxy]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-tetrafluoro-2-(trifluoromethoxy)ethoxy]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)OC(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-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?
The InChIKey is OWCXYCXDRYIAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4BrF13O4S2/c16-8-4-3-6(35-8)5-1-2-7(34-5)9(30)10(17,18)31-11(19,20)12(21,22)32-13(23,24)14(25,26)33-15(27,28)29/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-tetrafluoro-2-(trifluoromethoxy)ethoxy]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-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone has a molecular weight of 639.20 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone is sourced from PubChem (CID 21093215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).