bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate

C9H4F14O3 — CID 11495583

IUPACbis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F14O3/c10-4(11,6(14,15)8(18,19)20)1-25-3(24)26-2-5(12,13)7(16,17)9(21,22)23/h1-2H2
InChIKeyJHDDOTOJUMBYKS-UHFFFAOYSA-N
MW426.10 g/mol
LogP4.81
Rot. Bonds6

About bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate

bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate (PubChem CID 11495583) has the molecular formula C9H4F14O3 and a molecular weight of 426.10 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate
PubChem CID11495583
Molecular FormulaC9H4F14O3
Molecular Weight426.10 g/mol
Exact Mass425.99
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F14O3/c10-4(11,6(14,15)8(18,19)20)1-25-3(24)26-2-5(12,13)7(16,17)9(21,22)23/h1-2H2
InChIKeyJHDDOTOJUMBYKS-UHFFFAOYSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.10
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate (CID 11495583) is bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate?
The InChIKey is JHDDOTOJUMBYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F14O3/c10-4(11,6(14,15)8(18,19)20)1-25-3(24)26-2-5(12,13)7(16,17)9(21,22)23/h1-2H2.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate?
bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate has a molecular weight of 426.10 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutyl) carbonate is sourced from PubChem (CID 11495583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).