4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one

C7H5F7O3 — CID 138679201

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(CC(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C7H5F7O3/c8-5(9,6(10,11)7(12,13)14)1-3-2-16-4(15)17-3/h3H,1-2H2
InChIKeyNGJPKXNAOGRGAB-UHFFFAOYSA-N
MW270.10 g/mol
LogP2.74
Rot. Bonds3

About 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one

4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one (PubChem CID 138679201) has the molecular formula C7H5F7O3 and a molecular weight of 270.10 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one
PubChem CID138679201
Molecular FormulaC7H5F7O3
Molecular Weight270.10 g/mol
Exact Mass270.01
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(CC(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C7H5F7O3/c8-5(9,6(10,11)7(12,13)14)1-3-2-16-4(15)17-3/h3H,1-2H2
InChIKeyNGJPKXNAOGRGAB-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one (CID 138679201) is 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one is O=C1OCC(CC(F)(F)C(F)(F)C(F)(F)F)O1.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one?
The InChIKey is NGJPKXNAOGRGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7O3/c8-5(9,6(10,11)7(12,13)14)1-3-2-16-4(15)17-3/h3H,1-2H2.
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one?
4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one has a molecular weight of 270.10 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 138679201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).