3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal

C9H8BrFO3 — CID 117411632

IUPAC3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal
SMILESO=CCCc1cc(Br)c(F)c(O)c1O
InChIInChI=1S/C9H8BrFO3/c10-6-4-5(2-1-3-12)8(13)9(14)7(6)11/h3-4,13-14H,1-2H2
InChIKeyJHEVTPJQRZTIPP-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.13
Rot. Bonds3

About 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal

3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal (PubChem CID 117411632) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal
PubChem CID117411632
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Name3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal
SMILESO=CCCc1cc(Br)c(F)c(O)c1O
InChIInChI=1S/C9H8BrFO3/c10-6-4-5(2-1-3-12)8(13)9(14)7(6)11/h3-4,13-14H,1-2H2
InChIKeyJHEVTPJQRZTIPP-UHFFFAOYSA-N
XLogP2.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
3-(3-bromo-2-fluoro-5-methylphenyl)propanal
CID 117363986
4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol
CID 117382986
2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
CID 84802980
6-(2-aminoethyl)-4-bromo-2,3-difluorophenol
CID 83900500
3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal
CID 117369384
3-(2-bromo-5-fluorophenyl)propanal
CID 53434280
3-(3-fluoro-2,4-dihydroxyphenyl)propanal
CID 117279746
3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117302558
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991
3-(4-fluoro-2-hydroxyphenyl)propanal
CID 117276586
3-(2-fluoro-5-hydroxyphenyl)propanal
CID 117276583

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal?
The IUPAC name of 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal (CID 117411632) is 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal?
The canonical SMILES for 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal is O=CCCc1cc(Br)c(F)c(O)c1O.
What is the InChIKey of 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal?
The InChIKey is JHEVTPJQRZTIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c10-6-4-5(2-1-3-12)8(13)9(14)7(6)11/h3-4,13-14H,1-2H2.
What are the key properties of 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal?
3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal has a molecular weight of 263.06 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal is sourced from PubChem (CID 117411632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).