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

C12H9F2NO2S — CID 178133947

IUPAC5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ncccc2OCC(F)F)s1
InChIInChI=1S/C12H9F2NO2S/c13-11(14)7-17-9-2-1-5-15-12(9)10-4-3-8(6-16)18-10/h1-6,11H,7H2
InChIKeyMHUXOWCOZGRCQK-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.27
Rot. Bonds5

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

5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde (PubChem CID 178133947) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde
PubChem CID178133947
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Name5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ncccc2OCC(F)F)s1
InChIInChI=1S/C12H9F2NO2S/c13-11(14)7-17-9-2-1-5-15-12(9)10-4-3-8(6-16)18-10/h1-6,11H,7H2
InChIKeyMHUXOWCOZGRCQK-UHFFFAOYSA-N
XLogP3.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.27
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-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde (CID 178133947) is 5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ncccc2OCC(F)F)s1.
What is the InChIKey of 5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde?
The InChIKey is MHUXOWCOZGRCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c13-11(14)7-17-9-2-1-5-15-12(9)10-4-3-8(6-16)18-10/h1-6,11H,7H2.
What are the key properties of 5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde?
5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde has a molecular weight of 269.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethoxy)-2-pyridinyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 178133947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).