3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal

C9H8BrFO2 — CID 117369384

IUPAC3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal
SMILESO=CCCc1ccc(O)c(Br)c1F
InChIInChI=1S/C9H8BrFO2/c10-8-7(13)4-3-6(9(8)11)2-1-5-12/h3-5,13H,1-2H2
InChIKeyRTISDHWEIUOQNI-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.43
Rot. Bonds3

About 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal

3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal (PubChem CID 117369384) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal.

Molecular Properties

Compound Name3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal
PubChem CID117369384
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal
SMILESO=CCCc1ccc(O)c(Br)c1F
InChIInChI=1S/C9H8BrFO2/c10-8-7(13)4-3-6(9(8)11)2-1-5-12/h3-5,13H,1-2H2
InChIKeyRTISDHWEIUOQNI-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-2,4-dihydroxyphenyl)propanal
CID 117279746
3-(2-chloro-3-fluoro-4-hydroxyphenyl)propanal
CID 88734115
3-(4-fluoro-2-hydroxyphenyl)propanal
CID 117276586
3-(2,3,4-trifluorophenyl)propanal
CID 22669156
2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
CID 84793427
3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal
CID 117411632
3-(4-hydroxynaphthalen-1-yl)propanal
CID 144651527
4-(2-aminopropyl)-2-bromo-3-fluorophenol
CID 117372695
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
3-(3-fluoro-2-hydroxy-4-methoxyphenyl)propanal
CID 117287722
3-(2-bromo-5-fluorophenyl)propanal
CID 53434280
3-(2-fluoro-5-hydroxyphenyl)propanal
CID 117276583

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal?
The IUPAC name of 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal (CID 117369384) is 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal.
What is the SMILES notation for 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal?
The canonical SMILES for 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal is O=CCCc1ccc(O)c(Br)c1F.
What is the InChIKey of 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal?
The InChIKey is RTISDHWEIUOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c10-8-7(13)4-3-6(9(8)11)2-1-5-12/h3-5,13H,1-2H2.
What are the key properties of 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal?
3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal has a molecular weight of 247.06 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluoro-4-hydroxyphenyl)propanal is sourced from PubChem (CID 117369384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).