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

C9H7Br2F3O2S — CID 82956286

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESO=C(COCCC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H7Br2F3O2S/c10-7-3-5(8(11)17-7)6(15)4-16-2-1-9(12,13)14/h3H,1-2,4H2
InChIKeyRRCBVMVEALZBCX-UHFFFAOYSA-N
MW396.02 g/mol
LogP4.42
Rot. Bonds5

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

1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone (PubChem CID 82956286) has the molecular formula C9H7Br2F3O2S and a molecular weight of 396.02 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
PubChem CID82956286
Molecular FormulaC9H7Br2F3O2S
Molecular Weight396.02 g/mol
Exact Mass393.85
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESO=C(COCCC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H7Br2F3O2S/c10-7-3-5(8(11)17-7)6(15)4-16-2-1-9(12,13)14/h3H,1-2,4H2
InChIKeyRRCBVMVEALZBCX-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.02
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone (CID 82956286) is 1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone is O=C(COCCC(F)(F)F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The InChIKey is RRCBVMVEALZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O2S/c10-7-3-5(8(11)17-7)6(15)4-16-2-1-9(12,13)14/h3H,1-2,4H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone has a molecular weight of 396.02 g/mol, XLogP of 4.42, 5 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-(3,3,3-trifluoropropoxy)ethanone is sourced from PubChem (CID 82956286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).