2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone

C12H3F15O3S — CID 21093209

IUPAC2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone
SMILESO=C(c1cccs1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F15O3S/c13-6(14,5(28)4-2-1-3-31-4)29-11(24,25)12(26,27)30-10(22,23)8(17,18)7(15,16)9(19,20)21/h1-3H
InChIKeyUSJPGILAQRACEO-UHFFFAOYSA-N
MW512.19 g/mol
LogP6.17
Rot. Bonds9

About 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone

2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone (PubChem CID 21093209) has the molecular formula C12H3F15O3S and a molecular weight of 512.19 g/mol. Its IUPAC name is 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone
PubChem CID21093209
Molecular FormulaC12H3F15O3S
Molecular Weight512.19 g/mol
Exact Mass511.96
IUPAC Name2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone
SMILESO=C(c1cccs1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3F15O3S/c13-6(14,5(28)4-2-1-3-31-4)29-11(24,25)12(26,27)30-10(22,23)8(17,18)7(15,16)9(19,20)21/h1-3H
InChIKeyUSJPGILAQRACEO-UHFFFAOYSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.19
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone?
The IUPAC name of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone (CID 21093209) is 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone?
The canonical SMILES for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone is O=C(c1cccs1)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 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone?
The InChIKey is USJPGILAQRACEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F15O3S/c13-6(14,5(28)4-2-1-3-31-4)29-11(24,25)12(26,27)30-10(22,23)8(17,18)7(15,16)9(19,20)21/h1-3H.
What are the key properties of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone?
2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone has a molecular weight of 512.19 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-1-thiophen-2-ylethanone is sourced from PubChem (CID 21093209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).