1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane

C7H10F5I — CID 14028189

IUPAC1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane
SMILESCCC(C)(I)CC(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5I/c1-3-5(2,13)4-6(8,9)7(10,11)12/h3-4H2,1-2H3
InChIKeyZKJOCHQBUXOTPG-UHFFFAOYSA-N
MW316.05 g/mol
LogP4.18
Rot. Bonds3

About 1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane

1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane (PubChem CID 14028189) has the molecular formula C7H10F5I and a molecular weight of 316.05 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane
PubChem CID14028189
Molecular FormulaC7H10F5I
Molecular Weight316.05 g/mol
Exact Mass315.97
IUPAC Name1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane
SMILESCCC(C)(I)CC(F)(F)C(F)(F)F
InChIInChI=1S/C7H10F5I/c1-3-5(2,13)4-6(8,9)7(10,11)12/h3-4H2,1-2H3
InChIKeyZKJOCHQBUXOTPG-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 54.18
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-pentafluoro-4-iodo-4-methylhexane?
The IUPAC name of 1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane (CID 14028189) is 1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane is CCC(C)(I)CC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane?
The InChIKey is ZKJOCHQBUXOTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F5I/c1-3-5(2,13)4-6(8,9)7(10,11)12/h3-4H2,1-2H3.
What are the key properties of 1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane?
1,1,1,2,2-pentafluoro-4-iodo-4-methylhexane has a molecular weight of 316.05 g/mol, XLogP of 4.18, 3 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-pentafluoro-4-iodo-4-methylhexane is sourced from PubChem (CID 14028189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).