2,2,3,3,4,4,4-heptafluorobutanal;hydrate

C4H3F7O2 — CID 22118245

IUPAC2,2,3,3,4,4,4-heptafluorobutanal;hydrate
SMILESO.O=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF7O.H2O/c5-2(6,1-12)3(7,8)4(9,10)11;/h1H;1H2
InChIKeySIFCGDJQLNEASB-UHFFFAOYSA-N
MW216.05 g/mol
LogP1.19
Rot. Bonds2

About 2,2,3,3,4,4,4-heptafluorobutanal;hydrate

2,2,3,3,4,4,4-heptafluorobutanal;hydrate (PubChem CID 22118245) has the molecular formula C4H3F7O2 and a molecular weight of 216.05 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanal;hydrate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanal;hydrate
PubChem CID22118245
Molecular FormulaC4H3F7O2
Molecular Weight216.05 g/mol
Exact Mass216.00
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanal;hydrate
SMILESO.O=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF7O.H2O/c5-2(6,1-12)3(7,8)4(9,10)11;/h1H;1H2
InChIKeySIFCGDJQLNEASB-UHFFFAOYSA-N
XLogP1.19
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanal;hydrate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanal;hydrate (CID 22118245) is 2,2,3,3,4,4,4-heptafluorobutanal;hydrate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanal;hydrate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanal;hydrate is O.O=CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanal;hydrate?
The InChIKey is SIFCGDJQLNEASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF7O.H2O/c5-2(6,1-12)3(7,8)4(9,10)11;/h1H;1H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanal;hydrate?
2,2,3,3,4,4,4-heptafluorobutanal;hydrate has a molecular weight of 216.05 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanal;hydrate is sourced from PubChem (CID 22118245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).