3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde

C9H6F2O3 — CID 170358003

IUPAC3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)OC(F)(F)CO2
InChIInChI=1S/C9H6F2O3/c10-9(11)5-13-7-2-1-6(4-12)3-8(7)14-9/h1-4H,5H2
InChIKeyJZPKLIJIVSYRPP-UHFFFAOYSA-N
MW200.14 g/mol
LogP1.86
Rot. Bonds1

About 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde

3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde (PubChem CID 170358003) has the molecular formula C9H6F2O3 and a molecular weight of 200.14 g/mol. Its IUPAC name is 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Name3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde
PubChem CID170358003
Molecular FormulaC9H6F2O3
Molecular Weight200.14 g/mol
Exact Mass200.03
IUPAC Name3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)OC(F)(F)CO2
InChIInChI=1S/C9H6F2O3/c10-9(11)5-13-7-2-1-6(4-12)3-8(7)14-9/h1-4H,5H2
InChIKeyJZPKLIJIVSYRPP-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2H-1,4-benzodioxine-6-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

3,3-difluoro-2H-1,4-benzodioxine
CID 58599177
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 57432269
3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde
CID 20536180
2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
CID 158422752
10,10,14,14-tetramethyl-2,5,8,12,16,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-triene-22-carbaldehyde
CID 163529210
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
3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 84691748
3-ethenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 10845348
4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]benzaldehyde
CID 164791131
3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde
CID 107293944

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde?
The IUPAC name of 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde (CID 170358003) is 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde.
What is the SMILES notation for 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde?
The canonical SMILES for 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde is O=Cc1ccc2c(c1)OC(F)(F)CO2.
What is the InChIKey of 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde?
The InChIKey is JZPKLIJIVSYRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O3/c10-9(11)5-13-7-2-1-6(4-12)3-8(7)14-9/h1-4H,5H2.
What are the key properties of 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde?
3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde has a molecular weight of 200.14 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 170358003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).