5,5,5-trifluoro-2-hydroxy-2-methylpentanal

C6H9F3O2 — CID 66037911

IUPAC5,5,5-trifluoro-2-hydroxy-2-methylpentanal
SMILESCC(O)(C=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-5(11,4-10)2-3-6(7,8)9/h4,11H,2-3H2,1H3
InChIKeyXYIQEYHYPFAILV-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.28
Rot. Bonds3

About 5,5,5-trifluoro-2-hydroxy-2-methylpentanal

5,5,5-trifluoro-2-hydroxy-2-methylpentanal (PubChem CID 66037911) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-hydroxy-2-methylpentanal.

Molecular Properties

Compound Name5,5,5-trifluoro-2-hydroxy-2-methylpentanal
PubChem CID66037911
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name5,5,5-trifluoro-2-hydroxy-2-methylpentanal
SMILESCC(O)(C=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-5(11,4-10)2-3-6(7,8)9/h4,11H,2-3H2,1H3
InChIKeyXYIQEYHYPFAILV-UHFFFAOYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.28
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-methylpentanal?
The IUPAC name of 5,5,5-trifluoro-2-hydroxy-2-methylpentanal (CID 66037911) is 5,5,5-trifluoro-2-hydroxy-2-methylpentanal.
What is the SMILES notation for 5,5,5-trifluoro-2-hydroxy-2-methylpentanal?
The canonical SMILES for 5,5,5-trifluoro-2-hydroxy-2-methylpentanal is CC(O)(C=O)CCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-2-hydroxy-2-methylpentanal?
The InChIKey is XYIQEYHYPFAILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-5(11,4-10)2-3-6(7,8)9/h4,11H,2-3H2,1H3.
What are the key properties of 5,5,5-trifluoro-2-hydroxy-2-methylpentanal?
5,5,5-trifluoro-2-hydroxy-2-methylpentanal has a molecular weight of 170.13 g/mol, XLogP of 1.28, 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-methylpentanal is sourced from PubChem (CID 66037911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).