5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde

C15H13F3O2S — CID 19621706

IUPAC5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde
SMILESCCc1sc(C=O)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3O2S/c1-2-14-10(6-13(8-19)21-14)9-20-12-5-3-4-11(7-12)15(16,17)18/h3-8H,2,9H2,1H3
InChIKeyNWTDPQWSCRGPSI-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.72
Rot. Bonds5

About 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde

5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde (PubChem CID 19621706) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde
PubChem CID19621706
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde
SMILESCCc1sc(C=O)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3O2S/c1-2-14-10(6-13(8-19)21-14)9-20-12-5-3-4-11(7-12)15(16,17)18/h3-8H,2,9H2,1H3
InChIKeyNWTDPQWSCRGPSI-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dimethylphenoxy)methyl]-5-ethylthiophene-2-carbaldehyde
CID 19621693
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
2-[[3-(trifluoromethyl)phenoxy]methyl]phenol
CID 117221120
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
4-[3-(trifluoromethyl)phenoxy]butanal
CID 175942247
1-pent-2-en-3-yloxy-3-(trifluoromethyl)benzene
CID 123153369
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
4-bromo-2-fluoro-1-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 60628071
3-[[2-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 141490494
3-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]aniline
CID 64768298
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde (CID 19621706) is 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde is CCc1sc(C=O)cc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde?
The InChIKey is NWTDPQWSCRGPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S/c1-2-14-10(6-13(8-19)21-14)9-20-12-5-3-4-11(7-12)15(16,17)18/h3-8H,2,9H2,1H3.
What are the key properties of 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde?
5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde has a molecular weight of 314.33 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 19621706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).