4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one

C9H3F13O3 — CID 13278452

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C9H3F13O3/c10-4(11,2-1-24-3(23)25-2)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H,1H2
InChIKeyAYBYNOCNPHROFT-UHFFFAOYSA-N
MW406.09 g/mol
LogP4.26
Rot. Bonds5

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one

4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one (PubChem CID 13278452) has the molecular formula C9H3F13O3 and a molecular weight of 406.09 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one
PubChem CID13278452
Molecular FormulaC9H3F13O3
Molecular Weight406.09 g/mol
Exact Mass405.99
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C9H3F13O3/c10-4(11,2-1-24-3(23)25-2)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H,1H2
InChIKeyAYBYNOCNPHROFT-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.09
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one with MolForge

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Related Compounds

4-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)-1,3-dioxolan-2-one
CID 14008833
4-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)-1,3-dioxolan-2-one
CID 57645377
4-(Nonafluorobutyl)-1,3-dioxolan-2-one
CID 112758214
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-2,2-dimethyl-1,3-dioxolane
CID 11971316
4,4,5-Trifluoro-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1,3-dioxolan-2-one
CID 21799529
2-(Difluoromethylidene)-4-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolane
CID 58771227
4-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptoxymethyl)-1,3-dioxolan-2-one
CID 122602612
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptoxymethyl)-1,3-dioxolan-2-one
CID 122602613
4-(2,2,3,3,4,4,5,5-Octafluorohexyl)-1,3-dioxolan-2-one
CID 122607494
4-[2,2,3,3,4,4,5,5-Octafluoro-6-(2-oxo-1,3-dioxolan-4-yl)hexyl]-1,3-dioxolan-2-one
CID 122607501
(2-Oxo-1,3-dioxolan-4-yl)methyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 122609747
4-(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)-1,3-dioxolan-2-one
CID 122609882

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one (CID 13278452) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one is O=C1OCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one?
The InChIKey is AYBYNOCNPHROFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F13O3/c10-4(11,2-1-24-3(23)25-2)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H,1H2.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one?
4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one has a molecular weight of 406.09 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 13278452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).