3,3,4,4,4-pentafluorobutanal

C4H3F5O — CID 10374737

IUPAC3,3,4,4,4-pentafluorobutanal
SMILESO=CCC(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F5O/c5-3(6,1-2-10)4(7,8)9/h2H,1H2
InChIKeyUNBXLINXSUCFBI-UHFFFAOYSA-N
MW162.06 g/mol
LogP1.77
Rot. Bonds2

About 3,3,4,4,4-pentafluorobutanal

3,3,4,4,4-pentafluorobutanal (PubChem CID 10374737) has the molecular formula C4H3F5O and a molecular weight of 162.06 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutanal.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutanal
PubChem CID10374737
Molecular FormulaC4H3F5O
Molecular Weight162.06 g/mol
Exact Mass162.01
IUPAC Name3,3,4,4,4-pentafluorobutanal
SMILESO=CCC(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F5O/c5-3(6,1-2-10)4(7,8)9/h2H,1H2
InChIKeyUNBXLINXSUCFBI-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.06
LogP ≤ 51.77
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 3,3,4,4,4-pentafluorobutanal?
The IUPAC name of 3,3,4,4,4-pentafluorobutanal (CID 10374737) is 3,3,4,4,4-pentafluorobutanal.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutanal?
The canonical SMILES for 3,3,4,4,4-pentafluorobutanal is O=CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutanal?
The InChIKey is UNBXLINXSUCFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F5O/c5-3(6,1-2-10)4(7,8)9/h2H,1H2.
What are the key properties of 3,3,4,4,4-pentafluorobutanal?
3,3,4,4,4-pentafluorobutanal has a molecular weight of 162.06 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutanal is sourced from PubChem (CID 10374737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).