3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal

C12H13FO3 — CID 117321627

IUPAC3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
SMILESCC(CC=O)c1ccc(F)c2c1OCCO2
InChIInChI=1S/C12H13FO3/c1-8(4-5-14)9-2-3-10(13)12-11(9)15-6-7-16-12/h2-3,5,8H,4,6-7H2,1H3
InChIKeyGZALDAWHJBHKNA-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.29
Rot. Bonds3

About 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal

3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal (PubChem CID 117321627) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal.

Molecular Properties

Compound Name3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
PubChem CID117321627
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
SMILESCC(CC=O)c1ccc(F)c2c1OCCO2
InChIInChI=1S/C12H13FO3/c1-8(4-5-14)9-2-3-10(13)12-11(9)15-6-7-16-12/h2-3,5,8H,4,6-7H2,1H3
InChIKeyGZALDAWHJBHKNA-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.29
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-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829
3-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117498256
3-(5-chloro-2-propan-2-ylphenyl)butanal
CID 117322645
3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
CID 117332602

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal?
The IUPAC name of 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal (CID 117321627) is 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal.
What is the SMILES notation for 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal?
The canonical SMILES for 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal is CC(CC=O)c1ccc(F)c2c1OCCO2.
What is the InChIKey of 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal?
The InChIKey is GZALDAWHJBHKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-8(4-5-14)9-2-3-10(13)12-11(9)15-6-7-16-12/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal?
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal has a molecular weight of 224.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal is sourced from PubChem (CID 117321627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).