3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal

C13H13F3O3 — CID 117437879

IUPAC3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
SMILESCC(CC=O)c1c(C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C13H13F3O3/c1-8(4-5-17)11-9(13(14,15)16)2-3-10-12(11)19-7-6-18-10/h2-3,5,8H,4,6-7H2,1H3
InChIKeyIJGJHTBQWSUGKW-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.17
Rot. Bonds3

About 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal

3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal (PubChem CID 117437879) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
PubChem CID117437879
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
SMILESCC(CC=O)c1c(C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C13H13F3O3/c1-8(4-5-17)11-9(13(14,15)16)2-3-10-12(11)19-7-6-18-10/h2-3,5,8H,4,6-7H2,1H3
InChIKeyIJGJHTBQWSUGKW-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 84711051
3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117470303
3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
CID 117335856
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117429610
[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanamine
CID 84696406
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal?
The IUPAC name of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal (CID 117437879) is 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal.
What is the SMILES notation for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal?
The canonical SMILES for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal is CC(CC=O)c1c(C(F)(F)F)ccc2c1OCCO2.
What is the InChIKey of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal?
The InChIKey is IJGJHTBQWSUGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-8(4-5-17)11-9(13(14,15)16)2-3-10-12(11)19-7-6-18-10/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal?
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal has a molecular weight of 274.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal is sourced from PubChem (CID 117437879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).