3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal

C12H12BrFO3 — CID 117487860

IUPAC3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
SMILESCC(CC=O)c1c(F)c(Br)cc2c1OCCO2
InChIInChI=1S/C12H12BrFO3/c1-7(2-3-15)10-11(14)8(13)6-9-12(10)17-5-4-16-9/h3,6-7H,2,4-5H2,1H3
InChIKeyMAQWXGNRQCLAKO-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.05
Rot. Bonds3

About 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal

3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal (PubChem CID 117487860) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal.

Molecular Properties

Compound Name3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
PubChem CID117487860
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
SMILESCC(CC=O)c1c(F)c(Br)cc2c1OCCO2
InChIInChI=1S/C12H12BrFO3/c1-7(2-3-15)10-11(14)8(13)6-9-12(10)17-5-4-16-9/h3,6-7H,2,4-5H2,1H3
InChIKeyMAQWXGNRQCLAKO-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.05
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-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal
CID 117447250
3-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117429610
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
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-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanal
CID 117454548

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The IUPAC name of 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal (CID 117487860) is 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal.
What is the SMILES notation for 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The canonical SMILES for 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal is CC(CC=O)c1c(F)c(Br)cc2c1OCCO2.
What is the InChIKey of 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
The InChIKey is MAQWXGNRQCLAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-7(2-3-15)10-11(14)8(13)6-9-12(10)17-5-4-16-9/h3,6-7H,2,4-5H2,1H3.
What are the key properties of 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal?
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal has a molecular weight of 303.13 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal is sourced from PubChem (CID 117487860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).