3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one

C8H5Br2F3OS — CID 24756305

IUPAC3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one
SMILESO=C(C(Br)C(Br)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H5Br2F3OS/c9-5(4-2-1-3-15-4)6(10)7(14)8(11,12)13/h1-3,5-6H
InChIKeyJODKKBBEQBKONZ-UHFFFAOYSA-N
MW366.00 g/mol
LogP4.08
Rot. Bonds3

About 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one

3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one (PubChem CID 24756305) has the molecular formula C8H5Br2F3OS and a molecular weight of 366.00 g/mol. Its IUPAC name is 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one
PubChem CID24756305
Molecular FormulaC8H5Br2F3OS
Molecular Weight366.00 g/mol
Exact Mass363.84
IUPAC Name3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one
SMILESO=C(C(Br)C(Br)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H5Br2F3OS/c9-5(4-2-1-3-15-4)6(10)7(14)8(11,12)13/h1-3,5-6H
InChIKeyJODKKBBEQBKONZ-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.00
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

europium;tris(4,4,4-trifluoro-3-oxo-2-thiophen-2-ylbutanal)
CID 175886210
(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 7036020
2,2,2-trifluoro-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 62733554
2,2-difluoro-3-hydroxy-3-thiophen-2-ylpropanehydrazide
CID 86748367
2,2,2-trifluoro-1-thiophen-2-ylethanol
CID 10954147
2,2-difluoro-1-thiophen-2-ylpropan-1-amine
CID 131209587
ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
CID 171243650
2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 43699738
4,4,4-trifluoro-N,N-dimethyl-3-oxo-2-(thiophene-2-carbonyl)butanamide
CID 141435454
2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-one
CID 103749127
2,2-dimethyl-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 81408910
tert-butyl 2-thiophen-2-ylpropanoate
CID 66337067

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one?
The IUPAC name of 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one (CID 24756305) is 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one.
What is the SMILES notation for 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one?
The canonical SMILES for 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one is O=C(C(Br)C(Br)c1cccs1)C(F)(F)F.
What is the InChIKey of 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one?
The InChIKey is JODKKBBEQBKONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2F3OS/c9-5(4-2-1-3-15-4)6(10)7(14)8(11,12)13/h1-3,5-6H.
What are the key properties of 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one?
3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one has a molecular weight of 366.00 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 24756305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).