3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione

C10H7F4NO2 — CID 162686696

IUPAC3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C10H7F4NO2/c1-3(16)5(4(2)17)6-7(11)9(13)15-10(14)8(6)12/h5H,1-2H3
InChIKeySLQGFNAQOCQKDS-UHFFFAOYSA-N
MW249.16 g/mol
LogP1.90
Rot. Bonds3

About 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione

3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione (PubChem CID 162686696) has the molecular formula C10H7F4NO2 and a molecular weight of 249.16 g/mol. Its IUPAC name is 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione
PubChem CID162686696
Molecular FormulaC10H7F4NO2
Molecular Weight249.16 g/mol
Exact Mass249.04
IUPAC Name3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C10H7F4NO2/c1-3(16)5(4(2)17)6-7(11)9(13)15-10(14)8(6)12/h5H,1-2H3
InChIKeySLQGFNAQOCQKDS-UHFFFAOYSA-N
XLogP1.90
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione?
The IUPAC name of 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione (CID 162686696) is 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione.
What is the SMILES notation for 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione?
The canonical SMILES for 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione is CC(=O)C(C(C)=O)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione?
The InChIKey is SLQGFNAQOCQKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO2/c1-3(16)5(4(2)17)6-7(11)9(13)15-10(14)8(6)12/h5H,1-2H3.
What are the key properties of 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione?
3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione has a molecular weight of 249.16 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6-tetrafluoro-4-pyridinyl)pentane-2,4-dione is sourced from PubChem (CID 162686696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).