6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde

C11H10F2O3 — CID 84691739

IUPAC6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
SMILESCC(F)(F)c1cc2c(cc1C=O)OCCO2
InChIInChI=1S/C11H10F2O3/c1-11(12,13)8-5-10-9(4-7(8)6-14)15-2-3-16-10/h4-6H,2-3H2,1H3
InChIKeyJWQOJDAXPXHRPS-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.38
Rot. Bonds2

About 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde

6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 84691739) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID84691739
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
SMILESCC(F)(F)c1cc2c(cc1C=O)OCCO2
InChIInChI=1S/C11H10F2O3/c1-11(12,13)8-5-10-9(4-7(8)6-14)15-2-3-16-10/h4-6H,2-3H2,1H3
InChIKeyJWQOJDAXPXHRPS-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117322689
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 117398737
tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 84811557
6-ethoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 135381089
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclobutan-1-amine
CID 117417412
2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 84678952
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde (CID 84691739) is 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde is CC(F)(F)c1cc2c(cc1C=O)OCCO2.
What is the InChIKey of 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is JWQOJDAXPXHRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-11(12,13)8-5-10-9(4-7(8)6-14)15-2-3-16-10/h4-6H,2-3H2,1H3.
What are the key properties of 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 228.19 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 84691739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).