3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

C10H9FO3 — CID 57432269

IUPAC3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCC(F)CO2
InChIInChI=1S/C10H9FO3/c11-8-5-13-9-2-1-7(4-12)3-10(9)14-6-8/h1-4,8H,5-6H2
InChIKeyXDEFXWUHQHXTFZ-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.61
Rot. Bonds1

About 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (PubChem CID 57432269) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.

Molecular Properties

Compound Name3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
PubChem CID57432269
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Name3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCC(F)CO2
InChIInChI=1S/C10H9FO3/c11-8-5-13-9-2-1-7(4-12)3-10(9)14-6-8/h1-4,8H,5-6H2
InChIKeyXDEFXWUHQHXTFZ-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.61
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

3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
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-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 84691748
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
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 23291702
3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde
CID 170358003
3-phenyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 86151541
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The IUPAC name of 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (CID 57432269) is 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.
What is the SMILES notation for 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The canonical SMILES for 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is O=Cc1ccc2c(c1)OCC(F)CO2.
What is the InChIKey of 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The InChIKey is XDEFXWUHQHXTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c11-8-5-13-9-2-1-7(4-12)3-10(9)14-6-8/h1-4,8H,5-6H2.
What are the key properties of 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde has a molecular weight of 196.18 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is sourced from PubChem (CID 57432269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).