4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one

C9H9F3O2S — CID 10922579

IUPAC4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one
SMILESCC(O)(CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-8(14,9(10,11)12)5-6(13)7-3-2-4-15-7/h2-4,14H,5H2,1H3
InChIKeyJJNSRJIMFQHRKW-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.63
Rot. Bonds3

About 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one

4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one (PubChem CID 10922579) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one
PubChem CID10922579
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one
SMILESCC(O)(CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-8(14,9(10,11)12)5-6(13)7-3-2-4-15-7/h2-4,14H,5H2,1H3
InChIKeyJJNSRJIMFQHRKW-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-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

2-amino-3,3,3-trifluoro-2-methyl-1-thiophen-2-ylpropan-1-one
CID 116593132
1-thiophen-2-ylpropan-1-one
CID 26179
4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-thiophen-2-ylbutan-2-ol
CID 11823339
2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-one
CID 103749127
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1-thiophen-2-ylethanone
CID 55010317
2-methylsulfonyl-1-thiophen-2-ylethanone
CID 4253076
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 144689379
2-dimethoxyphosphoryl-1-thiophen-2-ylethanone
CID 21329773

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one (CID 10922579) is 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one is CC(O)(CC(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is JJNSRJIMFQHRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S/c1-8(14,9(10,11)12)5-6(13)7-3-2-4-15-7/h2-4,14H,5H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one?
4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 238.23 g/mol, XLogP of 2.63, 3 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-methyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 10922579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).