(3,5-difluorophenyl) 2-thiophen-2-ylacetate

C12H8F2O2S — CID 566393

IUPAC(3,5-difluorophenyl) 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C12H8F2O2S/c13-8-4-9(14)6-10(5-8)16-12(15)7-11-2-1-3-17-11/h1-6H,7H2
InChIKeyKUZGKDSDSHCIBG-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.17
Rot. Bonds3

About (3,5-difluorophenyl) 2-thiophen-2-ylacetate

(3,5-difluorophenyl) 2-thiophen-2-ylacetate (PubChem CID 566393) has the molecular formula C12H8F2O2S and a molecular weight of 254.26 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2-thiophen-2-ylacetate
PubChem CID566393
Molecular FormulaC12H8F2O2S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Name(3,5-difluorophenyl) 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C12H8F2O2S/c13-8-4-9(14)6-10(5-8)16-12(15)7-11-2-1-3-17-11/h1-6H,7H2
InChIKeyKUZGKDSDSHCIBG-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.17
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 (3,5-difluorophenyl) 2-thiophen-2-ylacetate?
The IUPAC name of (3,5-difluorophenyl) 2-thiophen-2-ylacetate (CID 566393) is (3,5-difluorophenyl) 2-thiophen-2-ylacetate.
What is the SMILES notation for (3,5-difluorophenyl) 2-thiophen-2-ylacetate?
The canonical SMILES for (3,5-difluorophenyl) 2-thiophen-2-ylacetate is O=C(Cc1cccs1)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 2-thiophen-2-ylacetate?
The InChIKey is KUZGKDSDSHCIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O2S/c13-8-4-9(14)6-10(5-8)16-12(15)7-11-2-1-3-17-11/h1-6H,7H2.
What are the key properties of (3,5-difluorophenyl) 2-thiophen-2-ylacetate?
(3,5-difluorophenyl) 2-thiophen-2-ylacetate has a molecular weight of 254.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2-thiophen-2-ylacetate is sourced from PubChem (CID 566393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).