4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal

C5H4Cl3F3O2 — CID 3063337

IUPAC4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal
SMILESO=CCC(O)(C(F)(F)Cl)C(F)(Cl)Cl
InChIInChI=1S/C5H4Cl3F3O2/c6-4(7,9)3(13,1-2-12)5(8,10)11/h2,13H,1H2
InChIKeyROAUSQYWMAOSJW-UHFFFAOYSA-N
MW259.44 g/mol
LogP2.24
Rot. Bonds4

About 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal

4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal (PubChem CID 3063337) has the molecular formula C5H4Cl3F3O2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal.

Molecular Properties

Compound Name4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal
PubChem CID3063337
Molecular FormulaC5H4Cl3F3O2
Molecular Weight259.44 g/mol
Exact Mass257.92
IUPAC Name4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal
SMILESO=CCC(O)(C(F)(F)Cl)C(F)(Cl)Cl
InChIInChI=1S/C5H4Cl3F3O2/c6-4(7,9)3(13,1-2-12)5(8,10)11/h2,13H,1H2
InChIKeyROAUSQYWMAOSJW-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal?
The IUPAC name of 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal (CID 3063337) is 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal.
What is the SMILES notation for 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal?
The canonical SMILES for 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal is O=CCC(O)(C(F)(F)Cl)C(F)(Cl)Cl.
What is the InChIKey of 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal?
The InChIKey is ROAUSQYWMAOSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl3F3O2/c6-4(7,9)3(13,1-2-12)5(8,10)11/h2,13H,1H2.
What are the key properties of 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal?
4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal has a molecular weight of 259.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-3-[chloro(difluoro)methyl]-4-fluoro-3-hydroxybutanal is sourced from PubChem (CID 3063337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).