1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane

C5H2F9I — CID 21459317

IUPAC1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane
SMILESFC(F)(F)C(I)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F9I/c6-3(7,8)1(4(9,10)11)2(15)5(12,13)14/h1-2H
InChIKeyOMMPLCLKPAQZMX-UHFFFAOYSA-N
MW359.96 g/mol
LogP4.09
Rot. Bonds1

About 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane

1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane (PubChem CID 21459317) has the molecular formula C5H2F9I and a molecular weight of 359.96 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane
PubChem CID21459317
Molecular FormulaC5H2F9I
Molecular Weight359.96 g/mol
Exact Mass359.91
IUPAC Name1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane
SMILESFC(F)(F)C(I)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F9I/c6-3(7,8)1(4(9,10)11)2(15)5(12,13)14/h1-2H
InChIKeyOMMPLCLKPAQZMX-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.96
LogP ≤ 54.09
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 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane (CID 21459317) is 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane is FC(F)(F)C(I)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane?
The InChIKey is OMMPLCLKPAQZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F9I/c6-3(7,8)1(4(9,10)11)2(15)5(12,13)14/h1-2H.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane?
1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane has a molecular weight of 359.96 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-iodo-3-(trifluoromethyl)butane is sourced from PubChem (CID 21459317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).