1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane

C9H10F9I — CID 14026612

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane
SMILESCCC(C)(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F9I/c1-3-5(2,19)4-6(10,11)7(12,13)8(14,15)9(16,17)18/h3-4H2,1-2H3
InChIKeyMCQHQDVQWROECQ-UHFFFAOYSA-N
MW416.07 g/mol
LogP5.45
Rot. Bonds5

About 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane

1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane (PubChem CID 14026612) has the molecular formula C9H10F9I and a molecular weight of 416.07 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane
PubChem CID14026612
Molecular FormulaC9H10F9I
Molecular Weight416.07 g/mol
Exact Mass415.97
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane
SMILESCCC(C)(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F9I/c1-3-5(2,19)4-6(10,11)7(12,13)8(14,15)9(16,17)18/h3-4H2,1-2H3
InChIKeyMCQHQDVQWROECQ-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.07
LogP ≤ 55.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane (CID 14026612) is 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane is CCC(C)(I)CC(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-nonafluoro-6-iodo-6-methyloctane?
The InChIKey is MCQHQDVQWROECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F9I/c1-3-5(2,19)4-6(10,11)7(12,13)8(14,15)9(16,17)18/h3-4H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane?
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methyloctane has a molecular weight of 416.07 g/mol, XLogP of 5.45, 5 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-nonafluoro-6-iodo-6-methyloctane is sourced from PubChem (CID 14026612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).