5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane

C10H12F9I — CID 132501147

IUPAC5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane
SMILESCCC(I)C(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9I/c1-3-5(6(20)4-2)7(11,12)8(13,14)9(15,16)10(17,18)19/h5-6H,3-4H2,1-2H3
InChIKeyXMFPEGFIVGYMAU-UHFFFAOYSA-N
MW430.09 g/mol
LogP5.69
Rot. Bonds6

About 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane

5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane (PubChem CID 132501147) has the molecular formula C10H12F9I and a molecular weight of 430.09 g/mol. Its IUPAC name is 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane.

Molecular Properties

Compound Name5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane
PubChem CID132501147
Molecular FormulaC10H12F9I
Molecular Weight430.09 g/mol
Exact Mass429.98
IUPAC Name5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane
SMILESCCC(I)C(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9I/c1-3-5(6(20)4-2)7(11,12)8(13,14)9(15,16)10(17,18)19/h5-6H,3-4H2,1-2H3
InChIKeyXMFPEGFIVGYMAU-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.09
LogP ≤ 55.69
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 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane 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 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane?
The IUPAC name of 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane (CID 132501147) is 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane.
What is the SMILES notation for 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane?
The canonical SMILES for 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane is CCC(I)C(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane?
The InChIKey is XMFPEGFIVGYMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9I/c1-3-5(6(20)4-2)7(11,12)8(13,14)9(15,16)10(17,18)19/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane?
5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane has a molecular weight of 430.09 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodooctane is sourced from PubChem (CID 132501147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).