4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate

C10H10F3O3S- — CID 152771605

IUPAC4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate
SMILESO=C([O-])CCCc1ccc(C(O)C(F)(F)F)s1
InChIInChI=1S/C10H11F3O3S/c11-10(12,13)9(16)7-5-4-6(17-7)2-1-3-8(14)15/h4-5,9,16H,1-3H2,(H,14,15)/p-1
InChIKeyWJAPCZAJPSHHFU-UHFFFAOYSA-M
MW267.25 g/mol
LogP1.42
Rot. Bonds5

About 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate

4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate (PubChem CID 152771605) has the molecular formula C10H10F3O3S- and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate.

Molecular Properties

Compound Name4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate
PubChem CID152771605
Molecular FormulaC10H10F3O3S-
Molecular Weight267.25 g/mol
Exact Mass267.03
IUPAC Name4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate
SMILESO=C([O-])CCCc1ccc(C(O)C(F)(F)F)s1
InChIInChI=1S/C10H11F3O3S/c11-10(12,13)9(16)7-5-4-6(17-7)2-1-3-8(14)15/h4-5,9,16H,1-3H2,(H,14,15)/p-1
InChIKeyWJAPCZAJPSHHFU-UHFFFAOYSA-M
XLogP1.42
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate?
The IUPAC name of 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate (CID 152771605) is 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate.
What is the SMILES notation for 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate?
The canonical SMILES for 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate is O=C([O-])CCCc1ccc(C(O)C(F)(F)F)s1.
What is the InChIKey of 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate?
The InChIKey is WJAPCZAJPSHHFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11F3O3S/c11-10(12,13)9(16)7-5-4-6(17-7)2-1-3-8(14)15/h4-5,9,16H,1-3H2,(H,14,15)/p-1.
What are the key properties of 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate?
4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate has a molecular weight of 267.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]butanoate is sourced from PubChem (CID 152771605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).