5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde

C10H7F3O3 — CID 84695335

IUPAC5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
SMILESO=Cc1ccc(C(F)(F)F)c2c1OCCO2
InChIInChI=1S/C10H7F3O3/c11-10(12,13)7-2-1-6(5-14)8-9(7)16-4-3-15-8/h1-2,5H,3-4H2
InChIKeyXBRGTBAMAFVYIJ-UHFFFAOYSA-N
MW232.16 g/mol
LogP2.29
Rot. Bonds1

About 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde

5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde (PubChem CID 84695335) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde.

Molecular Properties

Compound Name5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
PubChem CID84695335
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
SMILESO=Cc1ccc(C(F)(F)F)c2c1OCCO2
InChIInChI=1S/C10H7F3O3/c11-10(12,13)7-2-1-6(5-14)8-9(7)16-4-3-15-8/h1-2,5H,3-4H2
InChIKeyXBRGTBAMAFVYIJ-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde 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-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
CID 117404236
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
4-(trifluoromethyl)naphthalene-1-carbaldehyde
CID 18537700
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
2-bromo-3,4-bis(trifluoromethyl)benzaldehyde
CID 134638660
5-acetyl-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84673869
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile
CID 84801945
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
2-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117348416

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The IUPAC name of 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde (CID 84695335) is 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde.
What is the SMILES notation for 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The canonical SMILES for 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde is O=Cc1ccc(C(F)(F)F)c2c1OCCO2.
What is the InChIKey of 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The InChIKey is XBRGTBAMAFVYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3/c11-10(12,13)7-2-1-6(5-14)8-9(7)16-4-3-15-8/h1-2,5H,3-4H2.
What are the key properties of 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde has a molecular weight of 232.16 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde is sourced from PubChem (CID 84695335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).