3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

C11H10F2O3 — CID 84691748

IUPAC3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESCC(F)(F)C1COc2ccc(C=O)cc2O1
InChIInChI=1S/C11H10F2O3/c1-11(12,13)10-6-15-8-3-2-7(5-14)4-9(8)16-10/h2-5,10H,6H2,1H3
InChIKeyUTKWPOXCLATRFT-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.29
Rot. Bonds2

About 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (PubChem CID 84691748) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
PubChem CID84691748
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESCC(F)(F)C1COc2ccc(C=O)cc2O1
InChIInChI=1S/C11H10F2O3/c1-11(12,13)10-6-15-8-3-2-7(5-14)4-9(8)16-10/h2-5,10H,6H2,1H3
InChIKeyUTKWPOXCLATRFT-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.29
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-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 57432269
3-ethenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 10845348
2-ethenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 10821498
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde
CID 87358758
2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde
CID 91360133
3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde
CID 170358003
3-tert-butyl-2,3-dihydro-1,4-benzodioxine;3-tert-butyl-2,3-dihydrobenzo[g][1,4]benzodioxine;ethane;methane
CID 160744755
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
CID 10883987
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
CID 157257701
methyl (3E,5E)-4-methoxy-3-methyl-6-[(3R)-3-[2-(2-methylbut-3-en-2-yloxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]hexa-3,5-dienoate
CID 11418999

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The IUPAC name of 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (CID 84691748) is 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.
What is the SMILES notation for 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The canonical SMILES for 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is CC(F)(F)C1COc2ccc(C=O)cc2O1.
What is the InChIKey of 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The InChIKey is UTKWPOXCLATRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-11(12,13)10-6-15-8-3-2-7(5-14)4-9(8)16-10/h2-5,10H,6H2,1H3.
What are the key properties of 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde has a molecular weight of 228.19 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 84691748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).