3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione

C6H3F5O3 — CID 165100383

IUPAC3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione
SMILESCC1(F)C(=O)OC(=O)C(F)(F)C1(F)F
InChIInChI=1S/C6H3F5O3/c1-4(7)2(12)14-3(13)5(8,9)6(4,10)11/h1H3
InChIKeyBESSWRKOFVKSBY-UHFFFAOYSA-N
MW218.08 g/mol
LogP1.07
Rot. Bonds

About 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione

3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione (PubChem CID 165100383) has the molecular formula C6H3F5O3 and a molecular weight of 218.08 g/mol. Its IUPAC name is 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione.

Molecular Properties

Compound Name3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione
PubChem CID165100383
Molecular FormulaC6H3F5O3
Molecular Weight218.08 g/mol
Exact Mass218.00
IUPAC Name3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione
SMILESCC1(F)C(=O)OC(=O)C(F)(F)C1(F)F
InChIInChI=1S/C6H3F5O3/c1-4(7)2(12)14-3(13)5(8,9)6(4,10)11/h1H3
InChIKeyBESSWRKOFVKSBY-UHFFFAOYSA-N
XLogP1.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 51.07
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'}

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Related Compounds

(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
3-ethyl-3-fluorooxetane-2,4-dione
CID 174939367
3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione
CID 87925233
1,1-difluoro-2,2,3,3-tetramethylcyclopropane
CID 576606
3,4-difluoro-3,4-dimethylpyrrolidine-2,5-dione
CID 20593696
(3R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylfuran-2-one
CID 68552701
3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
CID 159857892
1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 139919656
2,2,3,3-tetrafluorocyclopropan-1-one
CID 175052799
3a,6a-dimethyl-5,6-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 58760782
lithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
CID 159857891
1,2,6,7-tetrafluoro-4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 122647230

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione?
The IUPAC name of 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione (CID 165100383) is 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione.
What is the SMILES notation for 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione?
The canonical SMILES for 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione is CC1(F)C(=O)OC(=O)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione?
The InChIKey is BESSWRKOFVKSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5O3/c1-4(7)2(12)14-3(13)5(8,9)6(4,10)11/h1H3.
What are the key properties of 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione?
3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione has a molecular weight of 218.08 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5-pentafluoro-5-methyloxane-2,6-dione is sourced from PubChem (CID 165100383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).