7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C10H9FO3 — CID 84666659

IUPAC7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1cc(CF)cc2c1OCCO2
InChIInChI=1S/C10H9FO3/c11-5-7-3-8(6-12)10-9(4-7)13-1-2-14-10/h3-4,6H,1-2,5H2
InChIKeyXGBGIRKFPGFVBT-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.74
Rot. Bonds2

About 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 84666659) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID84666659
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Name7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1cc(CF)cc2c1OCCO2
InChIInChI=1S/C10H9FO3/c11-5-7-3-8(6-12)10-9(4-7)13-1-2-14-10/h3-4,6H,1-2,5H2
InChIKeyXGBGIRKFPGFVBT-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.74
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

2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
CID 117325304
1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
CID 117383273
O-[2-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117326466
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
1-[[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-ol
CID 117348853
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
4-(2,3-dihydro-1,4-benzodioxin-5-yl)but-3-enal
CID 91803560
6-methyl-1,3-benzodioxole-4-carbaldehyde
CID 58304897
9-hydroxy-2,5-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-7,10-dicarbaldehyde
CID 22282780
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214

Frequently Asked Questions

What is the IUPAC name of 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 84666659) is 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is O=Cc1cc(CF)cc2c1OCCO2.
What is the InChIKey of 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is XGBGIRKFPGFVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c11-5-7-3-8(6-12)10-9(4-7)13-1-2-14-10/h3-4,6H,1-2,5H2.
What are the key properties of 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 196.18 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 84666659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).