2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one

C9H6F8O2 — CID 15321294

IUPAC2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C9H6F8O2/c10-6(11)8(14,15)9(16,17)7(12,13)5-3-4(18)1-2-19-5/h1-2,5-6H,3H2
InChIKeyMZBUBUHFQPYCPL-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.03
Rot. Bonds4

About 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one

2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one (PubChem CID 15321294) has the molecular formula C9H6F8O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one
PubChem CID15321294
Molecular FormulaC9H6F8O2
Molecular Weight298.13 g/mol
Exact Mass298.02
IUPAC Name2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C9H6F8O2/c10-6(11)8(14,15)9(16,17)7(12,13)5-3-4(18)1-2-19-5/h1-2,5-6H,3H2
InChIKeyMZBUBUHFQPYCPL-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-Trifluoroethyl)-2,3-dihydropyran-4-one
CID 118366718
2-(1,1,2,2-Tetrafluoroethyl)-2,3-dihydropyran-4-one
CID 140605224
2-[1-(Difluoromethoxy)-2,2-difluoroethyl]-2,3-dihydropyran-4-one
CID 140605225
4H-Pyran-4-one, 2-butyl-2,3-dihydro-
CID 10920723
(2S)-2-butyl-2,3-dihydropyran-4-one
CID 134896190
2-(5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl)-2,3-dihydropyran-4-one
CID 10950806
(E)-1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-1-en-3-one
CID 16036865
2-(5,5,6,6,7,7,8,8,8-Nonafluorooctyl)-2,3-dihydropyran-4-one
CID 85746790
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one
CID 101060060
(2R)-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dihydropyran-4-one
CID 101060061
(2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one
CID 101060062
(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one
CID 101060063

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one?
The IUPAC name of 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one (CID 15321294) is 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one is O=C1C=COC(C(F)(F)C(F)(F)C(F)(F)C(F)F)C1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one?
The InChIKey is MZBUBUHFQPYCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F8O2/c10-6(11)8(14,15)9(16,17)7(12,13)5-3-4(18)1-2-19-5/h1-2,5-6H,3H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one?
2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one has a molecular weight of 298.13 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4-octafluorobutyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 15321294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).