4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde

C13H9F3O2S — CID 172650305

IUPAC4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1ccc(-c2ccsc2)cc1OCC(F)(F)F
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)8-18-12-5-9(1-2-10(12)6-17)11-3-4-19-7-11/h1-7H,8H2
InChIKeyRDHFNHGTEGNZLU-UHFFFAOYSA-N
MW286.27 g/mol
LogP4.17
Rot. Bonds4

About 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde

4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde (PubChem CID 172650305) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde
PubChem CID172650305
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1ccc(-c2ccsc2)cc1OCC(F)(F)F
InChIInChI=1S/C13H9F3O2S/c14-13(15,16)8-18-12-5-9(1-2-10(12)6-17)11-3-4-19-7-11/h1-7H,8H2
InChIKeyRDHFNHGTEGNZLU-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde?
The IUPAC name of 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde (CID 172650305) is 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde.
What is the SMILES notation for 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde?
The canonical SMILES for 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde is O=Cc1ccc(-c2ccsc2)cc1OCC(F)(F)F.
What is the InChIKey of 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde?
The InChIKey is RDHFNHGTEGNZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c14-13(15,16)8-18-12-5-9(1-2-10(12)6-17)11-3-4-19-7-11/h1-7H,8H2.
What are the key properties of 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde?
4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde has a molecular weight of 286.27 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-yl-2-(2,2,2-trifluoroethoxy)benzaldehyde is sourced from PubChem (CID 172650305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).