2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal

C6H6F4O2 — CID 173297317

IUPAC2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal
SMILESCC(F)(C=O)C(=O)CC(F)(F)F
InChIInChI=1S/C6H6F4O2/c1-5(7,3-11)4(12)2-6(8,9)10/h3H,2H2,1H3
InChIKeyQNHJOYOJMOTNRT-UHFFFAOYSA-N
MW186.10 g/mol
LogP1.43
Rot. Bonds3

About 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal

2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal (PubChem CID 173297317) has the molecular formula C6H6F4O2 and a molecular weight of 186.10 g/mol. Its IUPAC name is 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal.

Molecular Properties

Compound Name2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal
PubChem CID173297317
Molecular FormulaC6H6F4O2
Molecular Weight186.10 g/mol
Exact Mass186.03
IUPAC Name2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal
SMILESCC(F)(C=O)C(=O)CC(F)(F)F
InChIInChI=1S/C6H6F4O2/c1-5(7,3-11)4(12)2-6(8,9)10/h3H,2H2,1H3
InChIKeyQNHJOYOJMOTNRT-UHFFFAOYSA-N
XLogP1.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.10
LogP ≤ 51.43
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 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal?
The IUPAC name of 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal (CID 173297317) is 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal.
What is the SMILES notation for 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal?
The canonical SMILES for 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal is CC(F)(C=O)C(=O)CC(F)(F)F.
What is the InChIKey of 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal?
The InChIKey is QNHJOYOJMOTNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O2/c1-5(7,3-11)4(12)2-6(8,9)10/h3H,2H2,1H3.
What are the key properties of 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal?
2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal has a molecular weight of 186.10 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,5-tetrafluoro-2-methyl-3-oxopentanal is sourced from PubChem (CID 173297317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).