3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal

C10H9FO4 — CID 117302560

IUPAC3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
SMILESO=CCCc1c(F)c(O)cc2c1OCO2
InChIInChI=1S/C10H9FO4/c11-9-6(2-1-3-12)10-8(4-7(9)13)14-5-15-10/h3-4,13H,1-2,5H2
InChIKeyQTTNMXWJCVYVGL-UHFFFAOYSA-N
MW212.18 g/mol
LogP1.39
Rot. Bonds3

About 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal

3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal (PubChem CID 117302560) has the molecular formula C10H9FO4 and a molecular weight of 212.18 g/mol. Its IUPAC name is 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal.

Molecular Properties

Compound Name3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
PubChem CID117302560
Molecular FormulaC10H9FO4
Molecular Weight212.18 g/mol
Exact Mass212.05
IUPAC Name3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
SMILESO=CCCc1c(F)c(O)cc2c1OCO2
InChIInChI=1S/C10H9FO4/c11-9-6(2-1-3-12)10-8(4-7(9)13)14-5-15-10/h3-4,13H,1-2,5H2
InChIKeyQTTNMXWJCVYVGL-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 117280329
3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117302558
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
5-(2-aminoethyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117303715
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal
CID 137488005
3-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443600
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
3-(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 117328430
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal?
The IUPAC name of 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal (CID 117302560) is 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal.
What is the SMILES notation for 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal?
The canonical SMILES for 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal is O=CCCc1c(F)c(O)cc2c1OCO2.
What is the InChIKey of 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal?
The InChIKey is QTTNMXWJCVYVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4/c11-9-6(2-1-3-12)10-8(4-7(9)13)14-5-15-10/h3-4,13H,1-2,5H2.
What are the key properties of 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal?
3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal has a molecular weight of 212.18 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal is sourced from PubChem (CID 117302560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).