3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene

C8H6F9I — CID 555242

IUPAC3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene
SMILESC=CC(F)(F)C(F)(F)C(I)CC(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9I/c1-2-5(9,10)7(13,14)4(18)3-6(11,12)8(15,16)17/h2,4H,1,3H2
InChIKeyCWSYICUGLHESCZ-UHFFFAOYSA-N
MW400.02 g/mol
LogP4.83
Rot. Bonds5

About 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene

3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene (PubChem CID 555242) has the molecular formula C8H6F9I and a molecular weight of 400.02 g/mol. Its IUPAC name is 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene.

Molecular Properties

Compound Name3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene
PubChem CID555242
Molecular FormulaC8H6F9I
Molecular Weight400.02 g/mol
Exact Mass399.94
IUPAC Name3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene
SMILESC=CC(F)(F)C(F)(F)C(I)CC(F)(F)C(F)(F)F
InChIInChI=1S/C8H6F9I/c1-2-5(9,10)7(13,14)4(18)3-6(11,12)8(15,16)17/h2,4H,1,3H2
InChIKeyCWSYICUGLHESCZ-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.02
LogP ≤ 54.83
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene?
The IUPAC name of 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene (CID 555242) is 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene.
What is the SMILES notation for 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene?
The canonical SMILES for 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene is C=CC(F)(F)C(F)(F)C(I)CC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene?
The InChIKey is CWSYICUGLHESCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F9I/c1-2-5(9,10)7(13,14)4(18)3-6(11,12)8(15,16)17/h2,4H,1,3H2.
What are the key properties of 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene?
3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene has a molecular weight of 400.02 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,7,7,8,8,8-nonafluoro-5-iodooct-1-ene is sourced from PubChem (CID 555242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).