3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal

C12H11F3O3 — CID 117404236

IUPAC3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
SMILESO=CCCc1ccc(C(F)(F)F)c2c1OCCO2
InChIInChI=1S/C12H11F3O3/c13-12(14,15)9-4-3-8(2-1-5-16)10-11(9)18-7-6-17-10/h3-5H,1-2,6-7H2
InChIKeyUINRATCWVBMFIU-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.61
Rot. Bonds3

About 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal

3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal (PubChem CID 117404236) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
PubChem CID117404236
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
SMILESO=CCCc1ccc(C(F)(F)F)c2c1OCCO2
InChIInChI=1S/C12H11F3O3/c13-12(14,15)9-4-3-8(2-1-5-16)10-11(9)18-7-6-17-10/h3-5H,1-2,6-7H2
InChIKeyUINRATCWVBMFIU-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-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117294642
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile
CID 84801945
O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine
CID 117443843
2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
CID 117467237
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117490547
2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117489474
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal
CID 137488005
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
[1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]cyclobutyl]methanamine
CID 117463419

Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal?
The IUPAC name of 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal (CID 117404236) is 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal.
What is the SMILES notation for 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal?
The canonical SMILES for 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal is O=CCCc1ccc(C(F)(F)F)c2c1OCCO2.
What is the InChIKey of 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal?
The InChIKey is UINRATCWVBMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c13-12(14,15)9-4-3-8(2-1-5-16)10-11(9)18-7-6-17-10/h3-5H,1-2,6-7H2.
What are the key properties of 3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal?
3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-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-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal is sourced from PubChem (CID 117404236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).