2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid

C15H9F3O4S — CID 90938710

IUPAC2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C15H9F3O4S/c16-15(17,18)9-3-1-8(2-4-9)12-5-6-13(23-12)10(19)7-11(20)14(21)22/h1-6H,7H2,(H,21,22)
InChIKeyYQJTVNCSYYWBLS-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.66
Rot. Bonds5

About 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid

2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid (PubChem CID 90938710) has the molecular formula C15H9F3O4S and a molecular weight of 342.29 g/mol. Its IUPAC name is 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid
PubChem CID90938710
Molecular FormulaC15H9F3O4S
Molecular Weight342.29 g/mol
Exact Mass342.02
IUPAC Name2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C15H9F3O4S/c16-15(17,18)9-3-1-8(2-4-9)12-5-6-13(23-12)10(19)7-11(20)14(21)22/h1-6H,7H2,(H,21,22)
InChIKeyYQJTVNCSYYWBLS-UHFFFAOYSA-N
XLogP3.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophene
CID 101437034
5-[4-(1,1-difluoropropyl)phenyl]thiophene-2-carboxylic acid
CID 142940880
2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 25059730
tert-butyl 2-methyl-2-[4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]propanoate
CID 59180294
2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetic acid
CID 59180321
1-(5-pyridin-4-ylthiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 162208800
2-[3-chloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoic acid
CID 68899531
phenyl-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 135016793
tert-butyl 2-[2-fluoro-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylbutanoate
CID 142782593
2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333581
tert-butyl 2-[2-bromo-4-[3-oxo-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]acetate
CID 25059984
2-tert-butyl-5-[4-(trifluoromethyl)phenyl]thiophene
CID 59066519

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid (CID 90938710) is 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid is O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid?
The InChIKey is YQJTVNCSYYWBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O4S/c16-15(17,18)9-3-1-8(2-4-9)12-5-6-13(23-12)10(19)7-11(20)14(21)22/h1-6H,7H2,(H,21,22).
What are the key properties of 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid?
2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid has a molecular weight of 342.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid is sourced from PubChem (CID 90938710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).