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

C12H11F3O3 — CID 117404235

IUPAC3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
SMILESO=CCCc1c(C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C12H11F3O3/c13-12(14,15)9-3-4-10-11(18-7-6-17-10)8(9)2-1-5-16/h3-5H,1-2,6-7H2
InChIKeyPQMAOILGOKZLCX-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.61
Rot. Bonds3

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

3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal (PubChem CID 117404235) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
PubChem CID117404235
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
SMILESO=CCCc1c(C(F)(F)F)ccc2c1OCCO2
InChIInChI=1S/C12H11F3O3/c13-12(14,15)9-3-4-10-11(18-7-6-17-10)8(9)2-1-5-16/h3-5H,1-2,6-7H2
InChIKeyPQMAOILGOKZLCX-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.61
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

3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine
CID 117406699
[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanamine
CID 84696406
3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
CID 117404236
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanal
CID 117321525
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
3-[2-hydroxy-6-(trifluoromethyl)phenyl]propanal
CID 117310513
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
2-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 84711051
3-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)propanal
CID 117300834

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal?
The IUPAC name of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal (CID 117404235) is 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal.
What is the SMILES notation for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal?
The canonical SMILES for 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal is O=CCCc1c(C(F)(F)F)ccc2c1OCCO2.
What is the InChIKey of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal?
The InChIKey is PQMAOILGOKZLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c13-12(14,15)9-3-4-10-11(18-7-6-17-10)8(9)2-1-5-16/h3-5H,1-2,6-7H2.
What are the key properties of 3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal?
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal has a molecular weight of 260.21 g/mol, XLogP of 2.61, 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]propanal is sourced from PubChem (CID 117404235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).