3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal

C10H8BrFO3 — CID 117439419

IUPAC3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
SMILESO=CCCc1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C10H8BrFO3/c11-8-9(12)6(2-1-3-13)4-7-10(8)15-5-14-7/h3-4H,1-2,5H2
InChIKeyMUWNAYGOHFIPMY-UHFFFAOYSA-N
MW275.07 g/mol
LogP2.45
Rot. Bonds3

About 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal

3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal (PubChem CID 117439419) has the molecular formula C10H8BrFO3 and a molecular weight of 275.07 g/mol. Its IUPAC name is 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal.

Molecular Properties

Compound Name3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
PubChem CID117439419
Molecular FormulaC10H8BrFO3
Molecular Weight275.07 g/mol
Exact Mass273.96
IUPAC Name3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
SMILESO=CCCc1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C10H8BrFO3/c11-8-9(12)6(2-1-3-13)4-7-10(8)15-5-14-7/h3-4H,1-2,5H2
InChIKeyMUWNAYGOHFIPMY-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 52.45
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-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117302558
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
CID 117302560
1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117466681
3-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117470162
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal
CID 117369384
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal
CID 137488005
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal?
The IUPAC name of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal (CID 117439419) is 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal.
What is the SMILES notation for 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal?
The canonical SMILES for 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal is O=CCCc1cc2c(c(Br)c1F)OCO2.
What is the InChIKey of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal?
The InChIKey is MUWNAYGOHFIPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO3/c11-8-9(12)6(2-1-3-13)4-7-10(8)15-5-14-7/h3-4H,1-2,5H2.
What are the key properties of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal?
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal has a molecular weight of 275.07 g/mol, XLogP of 2.45, 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-1,3-benzodioxol-5-yl)propanal is sourced from PubChem (CID 117439419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).