5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde

C12H8F3NO2S — CID 178134082

IUPAC5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ncccc2OCC(F)(F)F)s1
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)7-18-9-2-1-5-16-11(9)10-4-3-8(6-17)19-10/h1-6H,7H2
InChIKeyTXJMCZWBXHJDFA-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.56
Rot. Bonds4

About 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde

5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde (PubChem CID 178134082) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde
PubChem CID178134082
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ncccc2OCC(F)(F)F)s1
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)7-18-9-2-1-5-16-11(9)10-4-3-8(6-17)19-10/h1-6H,7H2
InChIKeyTXJMCZWBXHJDFA-UHFFFAOYSA-N
XLogP3.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.56
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 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde (CID 178134082) is 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ncccc2OCC(F)(F)F)s1.
What is the InChIKey of 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde?
The InChIKey is TXJMCZWBXHJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c13-12(14,15)7-18-9-2-1-5-16-11(9)10-4-3-8(6-17)19-10/h1-6H,7H2.
What are the key properties of 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde?
5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde has a molecular weight of 287.26 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 178134082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).