3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal

C10H9BrF2O2 — CID 117447250

IUPAC3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal
SMILESCC(CC=O)c1c(O)c(F)cc(Br)c1F
InChIInChI=1S/C10H9BrF2O2/c1-5(2-3-14)8-9(13)6(11)4-7(12)10(8)15/h3-5,15H,2H2,1H3
InChIKeyJIAULQWZWRQRSY-UHFFFAOYSA-N
MW279.08 g/mol
LogP3.13
Rot. Bonds3

About 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal

3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal (PubChem CID 117447250) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal.

Molecular Properties

Compound Name3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal
PubChem CID117447250
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Name3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal
SMILESCC(CC=O)c1c(O)c(F)cc(Br)c1F
InChIInChI=1S/C10H9BrF2O2/c1-5(2-3-14)8-9(13)6(11)4-7(12)10(8)15/h3-5,15H,2H2,1H3
InChIKeyJIAULQWZWRQRSY-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117487860
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
3-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)butanal
CID 117490424
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)butanal
CID 117466883
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
2-(2-amino-1-hydroxyethyl)-4-bromo-3,6-difluorophenol
CID 117423608
3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal
CID 117308639
4-bromo-6-fluoro-2-(1-hydroxyethyl)-3-methylphenol
CID 84706862
3-(2,5-difluoro-3,6-dimethylphenyl)butanal
CID 117302967
3-(3-bromo-4-chloro-5-fluorophenyl)butanal
CID 117448552

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal?
The IUPAC name of 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal (CID 117447250) is 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal.
What is the SMILES notation for 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal?
The canonical SMILES for 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal is CC(CC=O)c1c(O)c(F)cc(Br)c1F.
What is the InChIKey of 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal?
The InChIKey is JIAULQWZWRQRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c1-5(2-3-14)8-9(13)6(11)4-7(12)10(8)15/h3-5,15H,2H2,1H3.
What are the key properties of 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal?
3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal has a molecular weight of 279.08 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal is sourced from PubChem (CID 117447250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).