4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one

C8H7F3O2S — CID 71067149

IUPAC4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one
SMILESCC(=O)C(O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c1-5(12)7(13,8(9,10)11)6-3-2-4-14-6/h2-4,13H,1H3
InChIKeyCBHDRBVAFLBYKC-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.09
Rot. Bonds2

About 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one

4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one (PubChem CID 71067149) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one
PubChem CID71067149
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one
SMILESCC(=O)C(O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c1-5(12)7(13,8(9,10)11)6-3-2-4-14-6/h2-4,13H,1H3
InChIKeyCBHDRBVAFLBYKC-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 10030602
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462
(2S)-3-amino-1,1,1-trifluoro-2-thiophen-2-ylpropan-2-ol
CID 95011095
1,1,3-trifluoro-1-thiophen-2-ylpropan-2-one
CID 14717701
1,1,1,4,4,4-hexafluoro-2-thiophen-2-ylbutane-2,3-diol
CID 10779091
3-methyl-2-thiophen-2-ylbut-3-en-2-ol
CID 79189785
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
2-[chloro(difluoro)methyl]thiophene
CID 15727491
4-[difluoro(thiophen-2-yl)methyl]benzoic acid
CID 116839960
2-fluoro-1-phenyl-2-thiophen-2-ylbutan-1-one
CID 174927610

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one (CID 71067149) is 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one is CC(=O)C(O)(c1cccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one?
The InChIKey is CBHDRBVAFLBYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c1-5(12)7(13,8(9,10)11)6-3-2-4-14-6/h2-4,13H,1H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one?
4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one has a molecular weight of 224.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 71067149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).