(2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate

C10H9F3O3S — CID 175269850

IUPAC(2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate
SMILESCC(C)c1cc(C(=O)OC(=O)C(F)(F)F)cs1
InChIInChI=1S/C10H9F3O3S/c1-5(2)7-3-6(4-17-7)8(14)16-9(15)10(11,12)13/h3-5H,1-2H3
InChIKeyKGOSBWPNTYSEOF-UHFFFAOYSA-N
MW266.24 g/mol
LogP3.12
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate

(2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate (PubChem CID 175269850) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate
PubChem CID175269850
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name(2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate
SMILESCC(C)c1cc(C(=O)OC(=O)C(F)(F)F)cs1
InChIInChI=1S/C10H9F3O3S/c1-5(2)7-3-6(4-17-7)8(14)16-9(15)10(11,12)13/h3-5H,1-2H3
InChIKeyKGOSBWPNTYSEOF-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate (CID 175269850) is (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate is CC(C)c1cc(C(=O)OC(=O)C(F)(F)F)cs1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is KGOSBWPNTYSEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-5(2)7-3-6(4-17-7)8(14)16-9(15)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate?
(2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 266.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 175269850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).