1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane

C9H6F13I — CID 2778812

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
SMILESCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F13I/c1-3(23)2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,2H2,1H3
InChIKeyREPFTMOJFHVIBT-UHFFFAOYSA-N
MW488.03 g/mol
LogP5.94
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane (PubChem CID 2778812) has the molecular formula C9H6F13I and a molecular weight of 488.03 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
PubChem CID2778812
Molecular FormulaC9H6F13I
Molecular Weight488.03 g/mol
Exact Mass487.93
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane
SMILESCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F13I/c1-3(23)2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,2H2,1H3
InChIKeyREPFTMOJFHVIBT-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane 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 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane (CID 2778812) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane is CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane?
The InChIKey is REPFTMOJFHVIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F13I/c1-3(23)2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3H,2H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane has a molecular weight of 488.03 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodononane is sourced from PubChem (CID 2778812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).