3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione

C7H4F6O3 — CID 172722112

IUPAC3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione
SMILESCC(F)(F)C(F)(F)C(F)(F)C1C(=O)OC1=O
InChIInChI=1S/C7H4F6O3/c1-5(8,9)7(12,13)6(10,11)2-3(14)16-4(2)15/h2H,1H3
InChIKeyGQRKBAXUSJWJJF-UHFFFAOYSA-N
MW250.09 g/mol
LogP1.61
Rot. Bonds3

About 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione

3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione (PubChem CID 172722112) has the molecular formula C7H4F6O3 and a molecular weight of 250.09 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione.

Molecular Properties

Compound Name3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione
PubChem CID172722112
Molecular FormulaC7H4F6O3
Molecular Weight250.09 g/mol
Exact Mass250.01
IUPAC Name3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione
SMILESCC(F)(F)C(F)(F)C(F)(F)C1C(=O)OC1=O
InChIInChI=1S/C7H4F6O3/c1-5(8,9)7(12,13)6(10,11)2-3(14)16-4(2)15/h2H,1H3
InChIKeyGQRKBAXUSJWJJF-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4-hexafluoropentane
CID 18188371
ethane;2,2,3,3,4,4,5,5-octafluorohexane
CID 144773774
(5S)-3,5-ditert-butyloxane-2,6-dione
CID 89331344
4,5-dimethyl-1,3-dioxolan-2-one;2,2,3-trifluoro-3-methylbutane
CID 160909763
4-tert-butyl-2-oxabicyclo[3.2.2]nona-1(7),5,8-trien-3-one
CID 21387346
4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione
CID 118882412
4-(trifluoromethyl)-1,3-oxazolidine-2,5-dione
CID 169180999
3-(2,3-dimethylbutan-2-yl)-4-(2,3,3-trimethylbutan-2-yl)oxolane-2,5-dione
CID 144564553
5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone
CID 88766144
4-[4-(3,5-dimethyl-2,6-dioxooxan-4-yl)-2,4-dimethylpentan-2-yl]-3,5-dimethyloxane-2,6-dione
CID 163609287
3-(3,3-difluorobutan-2-yl)oxolane-2,5-dione
CID 121369308
ethane;1,1,1,2,2,3,3-heptafluorobutane
CID 170760942

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione?
The IUPAC name of 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione (CID 172722112) is 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione.
What is the SMILES notation for 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione?
The canonical SMILES for 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione is CC(F)(F)C(F)(F)C(F)(F)C1C(=O)OC1=O.
What is the InChIKey of 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione?
The InChIKey is GQRKBAXUSJWJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6O3/c1-5(8,9)7(12,13)6(10,11)2-3(14)16-4(2)15/h2H,1H3.
What are the key properties of 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione?
3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione has a molecular weight of 250.09 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3-hexafluorobutyl)oxetane-2,4-dione is sourced from PubChem (CID 172722112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).