1,1,1,2,2,5,5,5-octafluoropentan-3-one

C5H2F8O — CID 12530413

IUPAC1,1,1,2,2,5,5,5-octafluoropentan-3-one
SMILESO=C(CC(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F8O/c6-3(7,8)1-2(14)4(9,10)5(11,12)13/h1H2
InChIKeyQNVSPRVCTSUPKF-UHFFFAOYSA-N
MW230.05 g/mol
LogP2.71
Rot. Bonds2

About 1,1,1,2,2,5,5,5-octafluoropentan-3-one

1,1,1,2,2,5,5,5-octafluoropentan-3-one (PubChem CID 12530413) has the molecular formula C5H2F8O and a molecular weight of 230.05 g/mol. Its IUPAC name is 1,1,1,2,2,5,5,5-octafluoropentan-3-one.

Molecular Properties

Compound Name1,1,1,2,2,5,5,5-octafluoropentan-3-one
PubChem CID12530413
Molecular FormulaC5H2F8O
Molecular Weight230.05 g/mol
Exact Mass230.00
IUPAC Name1,1,1,2,2,5,5,5-octafluoropentan-3-one
SMILESO=C(CC(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F8O/c6-3(7,8)1-2(14)4(9,10)5(11,12)13/h1H2
InChIKeyQNVSPRVCTSUPKF-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,5,5,5-octafluoropentan-3-one?
The IUPAC name of 1,1,1,2,2,5,5,5-octafluoropentan-3-one (CID 12530413) is 1,1,1,2,2,5,5,5-octafluoropentan-3-one.
What is the SMILES notation for 1,1,1,2,2,5,5,5-octafluoropentan-3-one?
The canonical SMILES for 1,1,1,2,2,5,5,5-octafluoropentan-3-one is O=C(CC(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,5,5,5-octafluoropentan-3-one?
The InChIKey is QNVSPRVCTSUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F8O/c6-3(7,8)1-2(14)4(9,10)5(11,12)13/h1H2.
What are the key properties of 1,1,1,2,2,5,5,5-octafluoropentan-3-one?
1,1,1,2,2,5,5,5-octafluoropentan-3-one has a molecular weight of 230.05 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,5,5,5-octafluoropentan-3-one is sourced from PubChem (CID 12530413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).