ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate

C11H12F2O3S — CID 165449581

IUPACethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C=O)cc1CC(C)(F)F
InChIInChI=1S/C11H12F2O3S/c1-3-16-10(15)9-7(5-11(2,12)13)4-8(6-14)17-9/h4,6H,3,5H2,1-2H3
InChIKeyMVBAAKZZSOLSEF-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.93
Rot. Bonds5

About ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate

ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate (PubChem CID 165449581) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate
PubChem CID165449581
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Nameethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C=O)cc1CC(C)(F)F
InChIInChI=1S/C11H12F2O3S/c1-3-16-10(15)9-7(5-11(2,12)13)4-8(6-14)17-9/h4,6H,3,5H2,1-2H3
InChIKeyMVBAAKZZSOLSEF-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate (CID 165449581) is ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate is CCOC(=O)c1sc(C=O)cc1CC(C)(F)F.
What is the InChIKey of ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate?
The InChIKey is MVBAAKZZSOLSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-3-16-10(15)9-7(5-11(2,12)13)4-8(6-14)17-9/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate?
ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate is sourced from PubChem (CID 165449581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).