[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C17H15F3O3S — CID 55367725

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H15F3O3S/c1-11-5-7-15(24-11)14(21)6-8-16(22)23-10-12-3-2-4-13(9-12)17(18,19)20/h2-5,7,9H,6,8,10H2,1H3
InChIKeyLYUYPFYQTZZZBK-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.78
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 55367725) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID55367725
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H15F3O3S/c1-11-5-7-15(24-11)14(21)6-8-16(22)23-10-12-3-2-4-13(9-12)17(18,19)20/h2-5,7,9H,6,8,10H2,1H3
InChIKeyLYUYPFYQTZZZBK-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 29484980
(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 26965111
[3-(trifluoromethyl)phenyl]methyl 3-phenothiazin-10-ylpropanoate
CID 2392015
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578
[3-(trifluoromethyl)phenyl]methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55368745
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42966409
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
[3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate
CID 91010149
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 55367725) is [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is LYUYPFYQTZZZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c1-11-5-7-15(24-11)14(21)6-8-16(22)23-10-12-3-2-4-13(9-12)17(18,19)20/h2-5,7,9H,6,8,10H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 356.37 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55367725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).