1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione

C11H5F7O2 — CID 12588959

IUPAC1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C11H5F7O2/c12-6-2-1-5(3-7(6)13)8(19)4-9(20)10(14,15)11(16,17)18/h1-3H,4H2
InChIKeyROEBUSAVIBYNMV-UHFFFAOYSA-N
MW302.15 g/mol
LogP3.30
Rot. Bonds4

About 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione

1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione (PubChem CID 12588959) has the molecular formula C11H5F7O2 and a molecular weight of 302.15 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
PubChem CID12588959
Molecular FormulaC11H5F7O2
Molecular Weight302.15 g/mol
Exact Mass302.02
IUPAC Name1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C11H5F7O2/c12-6-2-1-5(3-7(6)13)8(19)4-9(20)10(14,15)11(16,17)18/h1-3H,4H2
InChIKeyROEBUSAVIBYNMV-UHFFFAOYSA-N
XLogP3.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione (CID 12588959) is 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione is O=C(CC(=O)C(F)(F)C(F)(F)F)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione?
The InChIKey is ROEBUSAVIBYNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F7O2/c12-6-2-1-5(3-7(6)13)8(19)4-9(20)10(14,15)11(16,17)18/h1-3H,4H2.
What are the key properties of 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione?
1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione has a molecular weight of 302.15 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione is sourced from PubChem (CID 12588959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).