5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal

C6H6F6O2 — CID 141398739

IUPAC5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal
SMILESO=CC(O)(CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O2/c7-5(8,9)2-1-4(14,3-13)6(10,11)12/h3,14H,1-2H2
InChIKeyWOARFDDDZINULT-UHFFFAOYSA-N
MW224.10 g/mol
LogP1.82
Rot. Bonds3

About 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal

5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal (PubChem CID 141398739) has the molecular formula C6H6F6O2 and a molecular weight of 224.10 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal.

Molecular Properties

Compound Name5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal
PubChem CID141398739
Molecular FormulaC6H6F6O2
Molecular Weight224.10 g/mol
Exact Mass224.03
IUPAC Name5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal
SMILESO=CC(O)(CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O2/c7-5(8,9)2-1-4(14,3-13)6(10,11)12/h3,14H,1-2H2
InChIKeyWOARFDDDZINULT-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal?
The IUPAC name of 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal (CID 141398739) is 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal.
What is the SMILES notation for 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal?
The canonical SMILES for 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal is O=CC(O)(CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal?
The InChIKey is WOARFDDDZINULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O2/c7-5(8,9)2-1-4(14,3-13)6(10,11)12/h3,14H,1-2H2.
What are the key properties of 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal?
5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal has a molecular weight of 224.10 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal is sourced from PubChem (CID 141398739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).