[4-(trifluoromethyl)phenyl] thiophene-2-carboxylate

C12H7F3O2S — CID 134965627

IUPAC[4-(trifluoromethyl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C12H7F3O2S/c13-12(14,15)8-3-5-9(6-4-8)17-11(16)10-2-1-7-18-10/h1-7H
InChIKeyJAWFNWIVSHQKRJ-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.99
Rot. Bonds2

About [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate

[4-(trifluoromethyl)phenyl] thiophene-2-carboxylate (PubChem CID 134965627) has the molecular formula C12H7F3O2S and a molecular weight of 272.25 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] thiophene-2-carboxylate
PubChem CID134965627
Molecular FormulaC12H7F3O2S
Molecular Weight272.25 g/mol
Exact Mass272.01
IUPAC Name[4-(trifluoromethyl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C12H7F3O2S/c13-12(14,15)8-3-5-9(6-4-8)17-11(16)10-2-1-7-18-10/h1-7H
InChIKeyJAWFNWIVSHQKRJ-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate (CID 134965627) is [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate is O=C(Oc1ccc(C(F)(F)F)cc1)c1cccs1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate?
The InChIKey is JAWFNWIVSHQKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O2S/c13-12(14,15)8-3-5-9(6-4-8)17-11(16)10-2-1-7-18-10/h1-7H.
What are the key properties of [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate?
[4-(trifluoromethyl)phenyl] thiophene-2-carboxylate has a molecular weight of 272.25 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 134965627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).