2-(1,1,2,2,2-pentafluoroethyl)butanedial

C6H5F5O2 — CID 154239641

IUPAC2-(1,1,2,2,2-pentafluoroethyl)butanedial
SMILESO=CCC(C=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5O2/c7-5(8,6(9,10)11)4(3-13)1-2-12/h2-4H,1H2
InChIKeyCUYFOJHYYUFDAU-UHFFFAOYSA-N
MW204.09 g/mol
LogP1.59
Rot. Bonds4

About 2-(1,1,2,2,2-pentafluoroethyl)butanedial

2-(1,1,2,2,2-pentafluoroethyl)butanedial (PubChem CID 154239641) has the molecular formula C6H5F5O2 and a molecular weight of 204.09 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethyl)butanedial.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethyl)butanedial
PubChem CID154239641
Molecular FormulaC6H5F5O2
Molecular Weight204.09 g/mol
Exact Mass204.02
IUPAC Name2-(1,1,2,2,2-pentafluoroethyl)butanedial
SMILESO=CCC(C=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5O2/c7-5(8,6(9,10)11)4(3-13)1-2-12/h2-4H,1H2
InChIKeyCUYFOJHYYUFDAU-UHFFFAOYSA-N
XLogP1.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.09
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1,1,2,2,2-pentafluoroethyl)butanedial?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)butanedial (CID 154239641) is 2-(1,1,2,2,2-pentafluoroethyl)butanedial.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethyl)butanedial?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethyl)butanedial is O=CCC(C=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethyl)butanedial?
The InChIKey is CUYFOJHYYUFDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5O2/c7-5(8,6(9,10)11)4(3-13)1-2-12/h2-4H,1H2.
What are the key properties of 2-(1,1,2,2,2-pentafluoroethyl)butanedial?
2-(1,1,2,2,2-pentafluoroethyl)butanedial has a molecular weight of 204.09 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethyl)butanedial is sourced from PubChem (CID 154239641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).