2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

C17H11F11O3S2 — CID 87769687

IUPAC2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
SMILESCC(F)(OC(F)(F)C(C)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(=O)c1ccc(-c2cccs2)s1
InChIInChI=1S/C17H11F11O3S2/c1-12(18,11(29)10-6-5-9(33-10)8-4-3-7-32-8)30-16(25,26)13(2,19)31-17(27,28)14(20,21)15(22,23)24/h3-7H,1-2H3
InChIKeyFUTGFPBCUOUCDQ-UHFFFAOYSA-N
MW536.38 g/mol
LogP7.45
Rot. Bonds9

About 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one (PubChem CID 87769687) has the molecular formula C17H11F11O3S2 and a molecular weight of 536.38 g/mol. Its IUPAC name is 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one.

Molecular Properties

Compound Name2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
PubChem CID87769687
Molecular FormulaC17H11F11O3S2
Molecular Weight536.38 g/mol
Exact Mass536.00
IUPAC Name2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one
SMILESCC(F)(OC(F)(F)C(C)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(=O)c1ccc(-c2cccs2)s1
InChIInChI=1S/C17H11F11O3S2/c1-12(18,11(29)10-6-5-9(33-10)8-4-3-7-32-8)30-16(25,26)13(2,19)31-17(27,28)14(20,21)15(22,23)24/h3-7H,1-2H3
InChIKeyFUTGFPBCUOUCDQ-UHFFFAOYSA-N
XLogP7.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.38
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The IUPAC name of 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one (CID 87769687) is 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one.
What is the SMILES notation for 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The canonical SMILES for 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one is CC(F)(OC(F)(F)C(C)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(=O)c1ccc(-c2cccs2)s1.
What is the InChIKey of 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
The InChIKey is FUTGFPBCUOUCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F11O3S2/c1-12(18,11(29)10-6-5-9(33-10)8-4-3-7-32-8)30-16(25,26)13(2,19)31-17(27,28)14(20,21)15(22,23)24/h3-7H,1-2H3.
What are the key properties of 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one?
2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one has a molecular weight of 536.38 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(5-thiophen-2-ylthiophen-2-yl)-2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one is sourced from PubChem (CID 87769687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).