5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal

C6H6F4O2 — CID 173336800

IUPAC5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal
SMILESO=CC(CF)C(=O)CC(F)(F)F
InChIInChI=1S/C6H6F4O2/c7-2-4(3-11)5(12)1-6(8,9)10/h3-4H,1-2H2
InChIKeyIYCGCFYGZLUZDU-UHFFFAOYSA-N
MW186.10 g/mol
LogP1.29
Rot. Bonds4

About 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal

5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal (PubChem CID 173336800) has the molecular formula C6H6F4O2 and a molecular weight of 186.10 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal.

Molecular Properties

Compound Name5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal
PubChem CID173336800
Molecular FormulaC6H6F4O2
Molecular Weight186.10 g/mol
Exact Mass186.03
IUPAC Name5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal
SMILESO=CC(CF)C(=O)CC(F)(F)F
InChIInChI=1S/C6H6F4O2/c7-2-4(3-11)5(12)1-6(8,9)10/h3-4H,1-2H2
InChIKeyIYCGCFYGZLUZDU-UHFFFAOYSA-N
XLogP1.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.10
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal?
The IUPAC name of 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal (CID 173336800) is 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal.
What is the SMILES notation for 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal?
The canonical SMILES for 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal is O=CC(CF)C(=O)CC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal?
The InChIKey is IYCGCFYGZLUZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O2/c7-2-4(3-11)5(12)1-6(8,9)10/h3-4H,1-2H2.
What are the key properties of 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal?
5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal has a molecular weight of 186.10 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-(fluoromethyl)-3-oxopentanal is sourced from PubChem (CID 173336800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).