1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

C17H4BrF17O3S2 — CID 21093214

IUPAC1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
SMILESO=C(c1ccc(-c2ccc(Br)s2)s1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H4BrF17O3S2/c18-8-4-3-6(40-8)5-1-2-7(39-5)9(36)10(19,13(23,24)25)37-17(34,35)12(22,15(29,30)31)38-16(32,33)11(20,21)14(26,27)28/h1-4H
InChIKeyZYVYTLBFQLJEAU-UHFFFAOYSA-N
MW723.22 g/mol
LogP9.29
Rot. Bonds9

About 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one (PubChem CID 21093214) has the molecular formula C17H4BrF17O3S2 and a molecular weight of 723.22 g/mol. Its IUPAC name is 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one.

Molecular Properties

Compound Name1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
PubChem CID21093214
Molecular FormulaC17H4BrF17O3S2
Molecular Weight723.22 g/mol
Exact Mass721.85
IUPAC Name1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
SMILESO=C(c1ccc(-c2ccc(Br)s2)s1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H4BrF17O3S2/c18-8-4-3-6(40-8)5-1-2-7(39-5)9(36)10(19,13(23,24)25)37-17(34,35)12(22,15(29,30)31)38-16(32,33)11(20,21)14(26,27)28/h1-4H
InChIKeyZYVYTLBFQLJEAU-UHFFFAOYSA-N
XLogP9.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.22
LogP ≤ 59.29
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]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The IUPAC name of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one (CID 21093214) is 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one.
What is the SMILES notation for 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The canonical SMILES for 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one is O=C(c1ccc(-c2ccc(Br)s2)s1)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The InChIKey is ZYVYTLBFQLJEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H4BrF17O3S2/c18-8-4-3-6(40-8)5-1-2-7(39-5)9(36)10(19,13(23,24)25)37-17(34,35)12(22,15(29,30)31)38-16(32,33)11(20,21)14(26,27)28/h1-4H.
What are the key properties of 1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
1-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one has a molecular weight of 723.22 g/mol, XLogP of 9.29, 9 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]-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one is sourced from PubChem (CID 21093214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).