1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C9H6Br2F4O2S — CID 43800991

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H6Br2F4O2S/c10-6-1-4(7(11)18-6)5(16)2-17-3-9(14,15)8(12)13/h1,8H,2-3H2
InChIKeyXSMRIGCCFQATGL-UHFFFAOYSA-N
MW414.01 g/mol
LogP4.37
Rot. Bonds6

About 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 43800991) has the molecular formula C9H6Br2F4O2S and a molecular weight of 414.01 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID43800991
Molecular FormulaC9H6Br2F4O2S
Molecular Weight414.01 g/mol
Exact Mass411.84
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H6Br2F4O2S/c10-6-1-4(7(11)18-6)5(16)2-17-3-9(14,15)8(12)13/h1,8H,2-3H2
InChIKeyXSMRIGCCFQATGL-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.01
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone 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 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 43800991) is 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone is O=C(COCC(F)(F)C(F)F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is XSMRIGCCFQATGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F4O2S/c10-6-1-4(7(11)18-6)5(16)2-17-3-9(14,15)8(12)13/h1,8H,2-3H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 414.01 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 43800991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).