methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate

C11H11F3O3S — CID 67323031

IUPACmethyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C11H11F3O3S/c1-17-9(15)4-2-3-7-5-6-8(18-7)10(16)11(12,13)14/h5-6H,2-4H2,1H3
InChIKeyZNWASRDVQPNVKB-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.99
Rot. Bonds5

About methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate

methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate (PubChem CID 67323031) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate
PubChem CID67323031
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Namemethyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C11H11F3O3S/c1-17-9(15)4-2-3-7-5-6-8(18-7)10(16)11(12,13)14/h5-6H,2-4H2,1H3
InChIKeyZNWASRDVQPNVKB-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate?
The IUPAC name of methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate (CID 67323031) is methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate is COC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1.
What is the InChIKey of methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate?
The InChIKey is ZNWASRDVQPNVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-17-9(15)4-2-3-7-5-6-8(18-7)10(16)11(12,13)14/h5-6H,2-4H2,1H3.
What are the key properties of methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate?
methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate has a molecular weight of 280.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate is sourced from PubChem (CID 67323031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).