1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane

C5H2F9I — CID 58915552

IUPAC1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane
SMILESFC(F)(I)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F9I/c6-2(4(9,10)11,5(12,13)14)1-3(7,8)15/h1H2
InChIKeyQPRAFKNITDFWSW-UHFFFAOYSA-N
MW359.96 g/mol
LogP4.24
Rot. Bonds2

About 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane

1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane (PubChem CID 58915552) has the molecular formula C5H2F9I and a molecular weight of 359.96 g/mol. Its IUPAC name is 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane
PubChem CID58915552
Molecular FormulaC5H2F9I
Molecular Weight359.96 g/mol
Exact Mass359.91
IUPAC Name1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane
SMILESFC(F)(I)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F9I/c6-2(4(9,10)11,5(12,13)14)1-3(7,8)15/h1H2
InChIKeyQPRAFKNITDFWSW-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.96
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane?
The IUPAC name of 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane (CID 58915552) is 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane is FC(F)(I)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane?
The InChIKey is QPRAFKNITDFWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F9I/c6-2(4(9,10)11,5(12,13)14)1-3(7,8)15/h1H2.
What are the key properties of 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane?
1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane has a molecular weight of 359.96 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,4-hexafluoro-4-iodo-2-(trifluoromethyl)butane is sourced from PubChem (CID 58915552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).