4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione

C7H5F5O3 — CID 54499458

IUPAC4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione
SMILESO=C1CC(C(F)(F)C(F)(F)F)CC(=O)O1
InChIInChI=1S/C7H5F5O3/c8-6(9,7(10,11)12)3-1-4(13)15-5(14)2-3/h3H,1-2H2
InChIKeyYBKLQKIRKBDJFG-UHFFFAOYSA-N
MW232.10 g/mol
LogP1.66
Rot. Bonds1

About 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione

4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione (PubChem CID 54499458) has the molecular formula C7H5F5O3 and a molecular weight of 232.10 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione
PubChem CID54499458
Molecular FormulaC7H5F5O3
Molecular Weight232.10 g/mol
Exact Mass232.02
IUPAC Name4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione
SMILESO=C1CC(C(F)(F)C(F)(F)F)CC(=O)O1
InChIInChI=1S/C7H5F5O3/c8-6(9,7(10,11)12)3-1-4(13)15-5(14)2-3/h3H,1-2H2
InChIKeyYBKLQKIRKBDJFG-UHFFFAOYSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.10
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-Difluorooxane-2,6-dione
CID 53956637
4-(Difluoromethyl)oxane-2,6-dione
CID 54546027
4,4-Difluorooxane-2,6-dione
CID 89119356
(3S)-3-(trifluoromethyl)oxan-2-one
CID 146165160
4-(Fluoromethyl)oxane-2,6-dione
CID 14895214
4-(Trifluoromethyl)dihydro-2H-pyran-2,6(3H)-dione
CID 15744244
3-(1,1,2,2,2-Pentafluoroethyl)oxane-2,6-dione
CID 53642415
3-Methyl-4-(trifluoromethyl)oxane-2,6-dione
CID 53670470
3,3,4,4-Tetrafluorooxane-2,6-dione
CID 87414431
3,3,4,5,5-Pentafluoro-4-(trifluoromethyl)oxane-2,6-dione
CID 87925303
3-(Fluoromethyl)oxane-2,6-dione
CID 140119076
3,4,4,5-Tetrafluoro-3-(trifluoromethyl)oxane-2,6-dione
CID 151248700

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione?
The IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione (CID 54499458) is 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione.
What is the SMILES notation for 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione?
The canonical SMILES for 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione is O=C1CC(C(F)(F)C(F)(F)F)CC(=O)O1.
What is the InChIKey of 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione?
The InChIKey is YBKLQKIRKBDJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5O3/c8-6(9,7(10,11)12)3-1-4(13)15-5(14)2-3/h3H,1-2H2.
What are the key properties of 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione?
4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione has a molecular weight of 232.10 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentafluoroethyl)oxane-2,6-dione is sourced from PubChem (CID 54499458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).