2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one

C11H6F12O2 — CID 102095378

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C11H6F12O2/c12-6(13)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)5-3-4(24)1-2-25-5/h1-2,5-6H,3H2
InChIKeyCTJRVHLNPZTTNT-UHFFFAOYSA-N
MW398.14 g/mol
LogP4.30
Rot. Bonds6

About 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one

2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one (PubChem CID 102095378) has the molecular formula C11H6F12O2 and a molecular weight of 398.14 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one
PubChem CID102095378
Molecular FormulaC11H6F12O2
Molecular Weight398.14 g/mol
Exact Mass398.02
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C11H6F12O2/c12-6(13)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)5-3-4(24)1-2-25-5/h1-2,5-6H,3H2
InChIKeyCTJRVHLNPZTTNT-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.14
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one with MolForge

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Related Compounds

2-(5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl)-2,3-dihydropyran-4-one
CID 10950806
2-(1,1,2,2,3,3,4,4-Octafluorobutyl)-2,3-dihydropyran-4-one
CID 15321294
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
(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one
CID 101060064
2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heptadecafluorododecyl)-2,3-dihydropyran-4-one
CID 102600681
(2R)-2-octyl-2,3-dihydropyran-4-one
CID 15204010
(2S)-2-heptyl-2,3-dihydropyran-4-one
CID 57164485
(2S)-2-octyl-2,3-dihydropyran-4-one
CID 10465725

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one (CID 102095378) is 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one is O=C1C=COC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one?
The InChIKey is CTJRVHLNPZTTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F12O2/c12-6(13)8(16,17)10(20,21)11(22,23)9(18,19)7(14,15)5-3-4(24)1-2-25-5/h1-2,5-6H,3H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one?
2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one has a molecular weight of 398.14 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 102095378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).